3D Mol Similar

1,2,3-1H-Triazole

: Iupac Name：2H-triazole; CAS No.: 288-36-8; Molecular Weight：69.07; Modify Date.: 2022-11-22 15:42; Introduction: 1,2,3-1H-Triazole is a kind of azole compound. It can effectively promote the proton conduction in polymer electrolyte membranes via an intermolecular proton-transfer mechanism. It is also a useful triazole for proteomics research1. It also find use in research as a bioisostere in medicinal chemistry as well as an building block for more complex chemical compounds, including pharmaceutical drugs such as mubritinib and tazobactam2. It is a main class of hetero-cycles because of its extensive range of biological properties such as antimicrobial, anticancer, anti-tubercular, anti-HIV, antimalarial, antibacterial, antifungal, antiviral and anti-diabetic property3. View more+

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1. Names and Identifiers

: 1.1 Name; 1,2,3-1H-Triazole; 1.2 Synonyms; 1,2,3 triazole 1,2,3-Triazol 1,2,3-Triazole 1H-[1,2,3]triazole 1H-1,2,3-Triazol 1H-1,2,3-TRIAZOLE 1-H-triazole 2,3-Diazapyrrole 2H-1,2,3-Triazole 2H-Triazole 3-Triazole EINECS 206-022-9 LABOTEST-BB LT02056574 MFCD00014490 Osotriazole Pyrrodiazole RIBAVIRIN USP24 s-Triazole T5MNNJ Triazacyclopentadiene triazol TRIAZOLE(1,2,3-) vic-triazole v-Triazole; View all

1.3 CAS No.: 288-36-8

1.4 CID: 67516

1.5 EINECS(EC#): 608-262-3

1.6 Molecular Formula: C2H3N3 (isomer)

1.7 Inchi: InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)

1.8 InChIkey: QWENRTYMTSOGBR-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=NNN=C1

1.10 Isomers Smiles: C1=NNN=C1

2. Properties

2.1 Density: 1.192 g/mL at 25 °C(lit.)

2.1 Melting point: 23-25 °C(lit.)

2.1 Boiling point: 203 °C752 mm Hg(lit.)

2.1 Refractive index: n20/D 1.498(lit.)

2.1 Flash Point: 225 °F

2.1 PSA: 41.57000

2.1 logP: -0.19530

2.1 Appearance: Clear colorless to yellow Liquid

2.2 Storage: Refrigerator

2.3 Chemical Properties: clear colorless liquid

2.4 Color/Form: Clear colorless to yellow

2.5 pKa: 1.17(at 20℃)

2.6 Water Solubility: H2O: soluble

2.7 Stability: Stable, but light sensitive. Incompatible with strong oxidizing agents.

2.8 StorageTemp: Store in a cool, dry place. Store in a tightly closed container.

3. Use and Manufacturing

3.1 Methods of Manufacturing: It can be prepared by reacting vinyl compounds with azide compounds; it can also be prepared by reacting acyl groups (or sulfonyl hydrazine with dialdehyde and ammonia).

3.2 Usage: A basic 5-membered aromatic heterocycle used as a building block for more complex pharmaceutical compounds. There have been recent studies that showed antitumor, antiinflammatory, analgesic, antifungal, antibacterial and antiviral activities in bioactive triazoles.

4. Safety and Handling

4.1 Hazard Codes: Xi,Xn

4.1 Risk Statements: 36/37/38-63-36-22

4.1 Safety Statements: 37/39-26-36/37

4.1 WGK Germany: 3

4.1 Safety: Safety Information of?1,2,3-1H-Triazole (CAS NO.288-36-8):
Hazard Codes: Xi,Xn?
Risk Statements: 36/37/38-63-36-22
36/37/38: Irritating to eyes, respiratory system and skin?
63: Possible risk of harm to the unborn child
36: Irritating to the eyes
22: Harmful if swallowed??
Safety Statements: 37/39-26-36/37
37/39: Wear suitable gloves and eye/face protection?
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice?
36/37: Wear suitable protective clothing and gloves??
WGK Germany: 3
Hazard Note: Irritant

4.2 Toxicity: ORL-MUS LD50 3662 mg kg-1, ORL-RAT LD50 6200 mg kg-1, IPR-RAT LD50 2690 mg kg-1, IVN-MUS LD50 1460 mg kg-1

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

Mass spectrum (electron ionization)

7. Synthesis Route

288-36-8Total: 9 Synthesis Route

74-86-2 65 Suppliers

288-36-8 223 Suppliers

Literatures:
Dimroth; Fester Chemische Berichte, 1910 , vol. 43, p. 2222
Yield: null

74-86-2 65 Suppliers

288-36-8 223 Suppliers

41917-22-0

Literatures:
Kizhnyaev; Pokatilov; Tsypina; Ratovskii; Vereshchagin; Smirnov Russian Journal of Organic Chemistry, 2002 , vol. 38, # 7 p. 1056 - 1059
Yield: ~38%

4546-95-6 16 Suppliers

288-36-8 223 Suppliers

Literatures:
Bladin Chemische Berichte, 1893 , vol. 26, p. 2737
Yield: null

View all

8. Precursor and Product

precursor:

106-96-7

74-86-2

31794-11-3

2101-86-2

13253-67-3

56020-01-0

105-56-6

76950-47-5

4546-95-6

6921-27-3

product :

1001401-62-2

16681-65-5

18922-69-5

22300-52-3

15294-81-2

4396-77-4

420-04-2

41917-22-0

80199-90-2

84440-22-2

176961-50-5

4314-21-0

584-14-5

78910-04-0

1085458-53-2

1453-81-2

13518-80-4

13257-88-0

41498-10-6

342623-98-7

151-51-9

24153-51-3

View all

9. Other Information

9.0 Usage: It effectively promotes the proton conduction in polymer electrolyte membranes via an intermolecular proton-transfer mechanism. A useful triazole for proteomics research

9.1 Storage Conditions: It can be prepared by reacting vinyl compounds with azide compounds; it can also be prepared by reacting acyl groups (or sulfonyl hydrazine with dialdehyde and ammonia).

10. Computational chemical data

Molecular Weight: 69.07g/mol
Molecular Formula: C₂H₃N₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 69.032697108
Monoisotopic Mass: 69.032697108
Complexity: 24.1
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 41.6
Heavy Atom Count: 5
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcQBDAAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAAYAAAAAADBAgQsgBACAACiABAnQAAABAQAkgAYIAAQMAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

11. Question & Answer

What are the applications and synthesis methods of 1,2,3-1H-Triazole compounds? May 03 2023
Nitrogen-containing heterocyclic compounds have significant application value and good biological activity. Many heterocyclic compounds have been developed as new drugs and pesticides. Their synthesis..
What is 1,2,3-Triazole and its Chemical Properties? Feb 12 2022
1,2,3-Triazole is a unique nitrogen heterocycle with aromatic properties. It consists of a five-membered ring system comprised of three nitrogen and two carbon atoms, with two double bonds. This unsat..

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