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Home> Encyclopedia >Heterocyclic compounds>Organic Intermediate>Pharmaceutical Intermediates
1,2,3-1H-Triazole structure
1,2,3-1H-Triazole structure


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+
1. Names and Identifiers
1.1 Name
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

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1.3 CAS No.
1.4 CID
1.6 Molecular Formula
C2H3N3 (isomer)
1.7 Inchi
1.8 InChIkey
1.9 Canonical Smiles
1.10 Isomers Smiles
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
2.1 logP
2.1 Appearance
Clear colorless to yellow Liquid
2.2 Storage
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
4.1 Risk Statements
4.1 Safety Statements
4.1 WGK Germany
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

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

Signal word


Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)

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.


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.


P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.


P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification


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
11. Question & Answer
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