CAS 4923-01-7 3-Amino-5-methyl-4H-1,2,4-triazole (HCID 234610)

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Basic information

CAS: 4923-01-7
Standard SMILES: Cc1nc(N)n[nH]1
InChIKey: FJRZOOICEHBAED-UHFFFAOYSA-N
Molecular formula: C3H6N4
Average molar mass: 98.11 g/mol
Monoisotopic mass: 98.05924619

Names & identifiers

Preferred name: 3-Amino-5-methyl-4H-1,2,4-triazole
IUPAC: 5-methyl-1H-1,2,4-triazol-3-amine
English name: 3-AMINO-5-METHYL-4H-1,2,4-TRIAZOLE
Molecular formula: C3H6N4
Molecular weight: 98.11

Names & synonyms

3-Amino-5-methyl-4H-1,2,4-triazoleRefChem:497419641-003-25-methyl-4H-1,2,4-triazol-3-amine4923-01-75-methyl-1H-1,2,4-triazol-3-amine3-methyl-1H-1,2,4-triazol-5-amine53741-81-45-methyl-4h-1,2,4-triazol-3-ylamine3-Amino-5-methyl-1,2,4-triazole26092-56-81H-1,2,4-Triazol-3-amine, 5-methyl-

Show more names

2-methyl-5-amino-1,3,4-triazole1H-1,2,4-Triazol-5-amine,3-methyl-5-Methyl-3-amino-4H-1,2,4-triazole5-Methyl-1H-[1,2,4]triazol-3-ylamin5-Methyl-1H-[1,2,4]triazol-3-ylaMine5-METHYL-4H-[1,2,4]TRIAZOL-3-YLAMINE

3-Amino-5-methyl-1H-1,2,4-triazoleMFCD00205267MFCD00498236UBF98UW595s-Triazole, 3-amino-5-methyl-DTXSID602840013-Amino-5-methyl-1H-s-triazole5-methyl-1,2,4-triazol-3-amine

Database identifiers

CAS: 4923-01-7
PubChem CID: 234610
DTXSID: DTXSID60284001
UNII: UBF98UW595
EC Number: 641-003-2
Nikkaji: J80.925J

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 67.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 64

Physicochemical properties

Melting point: 142 · 142-144
Boiling point: 345.5 · 345.5±25.0 °C(Predicted)
Density: 1.348 · 1.348±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: solid
pka: 11.56 · 11.56±0.40(Predicted)
color: Pale yellow
InChI: InChI=1S/C3H6N4/c1-2-5-3(4)7-6-2/h1H3,(H3,4,5,6,7)
InChIKey: FJRZOOICEHBAED-UHFFFAOYSA-N
SMILES: N1C(N)=NC(C)=N1
CAS DataBase Reference: 4923 · 4923-01-7(CAS DataBase Reference)
FDA UNII: 98 UW595 · UBF98UW595
UNSPSC Code: 12352116 · 12352116
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (20%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (80%)

Safety data

wgk: WGK 3
hs_code: 2933998090
risk_code: 20/21/22-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 22-36/37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses3-Amino-5-methyl-4H-1,2,4-triazole can be used as a pharmaceutical and chemical synthesis intermediate. If 3-amino-5-methyl-4H-1,2,4-triazole is inhaled, move the patient to fresh air; if skin contact occurs, remove contaminated clothing and thoroughly wash the skin with soap and water. If discomfort persists, seek medical attention.