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5-Bromo-1-(3-methylbut-2-enyl)-1,2,4-triazol-3-amine structure
5-Bromo-1-(3-methylbut-2-enyl)-1,2,4-triazol-3-amine structure

5-Bromo-1-(3-methylbut-2-enyl)-1,2,4-triazol-3-amine

Iupac Name:2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid
CAS No.:130-17-6
Molecular Weight:320.381
1. Names and Identifiers
1.1 Name
5-Bromo-1-(3-methylbut-2-enyl)-1,2,4-triazol-3-amine
1.2 Synonyms

1694571-44-2 5-Bromo-1-(3-methylbut-2-en-1-yl)-1H-1,2,4-triazol-3-amine

1.3 CAS No.
130-17-6
1.4 CID
174223
1.5 Molecular Formula
C11H12N2O (isomer)
1.6 Inchi
InChI=1S/C14H12N2O3S2/c1-8-2-7-11-12(13(8)21(17,18)19)20-14(16-11)9-3-5-10(15)6-4-9/h2-7H,15H2,1H3,(H,17,18,19)
1.7 InChkey
KGZUHYIHYBDNLC-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N)S(=O)(=O)O
1.9 Isomers Smiles
CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N)S(=O)(=O)O
2. 3D Conformer
3. Properties
3.1 Melting Point
>300℃
3.2 Refractive Index
1.714
4. Safety and Handling
4.1 Risk Statements
R20/21/22;R36/37/38
4.2 Safety Statements
S26;S36/37/39
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

none

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:320.381g/mol
  • Molecular Formula:C11H12N2O
  • Compound Is Canonicalized:True
  • Exact Mass:320.029
  • Monoisotopic Mass:320.029
  • Complexity:471
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:130A^2
  • Heavy Atom Count:21
  • 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: AAADccBzMABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAQQCAAADAiBXgAywbJIEIqk AyRiRHDD8OBhCjgImDQwZJgIIKLgkZGEIAxgkADoyAcQgAAOCAAAgCAEAwAQAAEAQAgGAAAAAAAA AA==
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