4-Amino-1,2,4-triazole (HCID 11432)

Overview

structure in first source

Names & identifiers

Preferred name: 4-Amino-1,2,4-triazole
IUPAC: 1,2,4-triazol-4-amine
English name: 4-Amino-4H-1,2,4-triazole
Molecular formula: C2H4N4
Molecular weight: 84.08

Names & synonyms

584-13-44-Amino-1,2,4-triazole4H-1,2,4-TRIAZOLE, 4-AMINO-DTXSID9033058NSC-3263NSC-7242O57Y04816HDTXCID7013058RefChem:517385209-533-54H-1,2,4-Triazol-4-amine4-Amino-4H-1,2,4-triazole

Show more names

1-(4-BROMOPHENYL)ETHAN-1-ONE4-AMino-14-AMINO-1,2,4-TRIAZOLE FOR SYNTHESISATC (VAN)AKOS 90587Weedazol (TM)AURORA KA-38574AminoTriazole-

1,2,4-triazol-4-amine1-Amino-1,3,4-triazoleNSC 7242MFCD000030991-Amino-1H-1,3,4-triazole4H-1,2,4-Triazol-4-ylamine4-Amino-1,2,4(4H)-triazoleEINECS 209-533-5

Database identifiers

CAS: 584-13-4
PubChem CID: 11432
DTXSID: DTXSID9033058
ChEMBL: CHEMBL1868166
UNII: O57Y04816H
EC Number: 209-533-5
Nikkaji: J36.631E

Properties

Computed structural properties

XLogP: -0.8
Topological polar surface area: 56.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 6
Formal charge: 0
Complexity: 38.8

Experimental & physicochemical properties

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 84 · 84-86 °C(lit.)
Boiling point: 255 °C · 255 °C(lit.)
Density: 1.59 · 1.59±0.1 g/cm3(Predicted)
refractive index: 1.739 · 1.7390 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: 30 °C · Store below +30°C.
solubility: 0.1 g/mL, · methanol: 0.1 g/mL, clear
form: Crystalline Powder
pka: 3.2 · 3.20±0.10(Predicted)
color: White to off-white or beige
PH: 7 · <7 (H2O, 20℃)
Water Solubility: 810 g/L · 810 g/L (20 ºC)
BRN: 107563 · 107563
InChI: 1S/C2H4N4/c3-6-1-4-5-2-6/h1-2H,3H2
InChIKey: FMCUPJKTGNBGEC-UHFFFAOYSA-N
SMILES: Nn1cnnc1
CAS DataBase Reference: 584 · 584-13-4(CAS DataBase Reference)
FDA UNII: 57 Y04816H · O57Y04816H
EPA Substance Registry System: 4 · 4-Amino-1,2,4-triazole (584-13-4)
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
Hazard Codes: Xn,Xi
Risk Statements: 36 · 36/37/38-42/43
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
RTECS: 3850200 · XZ3850200
F: 8 · 8
Hazard Note: Irritant
HS Code: 2933 · 2933 99 80
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2% (2 of 100) of reports.

Warning

H302 (38%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 100 reports by companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 16-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32463

Hazard Classes and CategoriesAcute Tox. 4 (38%)

Safety data

F: 8
wgk: 3
rtecs: XZ3850200
hs_code: 2933 99 80
risk_code: 36/37/38-42/43
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses1,2,4-Triazol-4-amine is an intermediate used to prepare potent, selective, and orally active cyclooxygenase-2 inhibitors. It is also used to synthesize hydroxyphenacyl azoles and related azolium derivatives as antifungal agents.