4-Amino-1,2,4-triazole
Basic information
- CAS
584-13-4- Standard SMILES
Nn1cnnc1- InChIKey
FMCUPJKTGNBGEC-UHFFFAOYSA-N- Molecular formula
- C2H4N4
- Average molar mass
- 84.08 g/mol
- Monoisotopic mass
- 84.04359615
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-triazole1-Amino-1H-1,3,4-triazole4H-1,2,4-Triazol-4-ylamine4-Amino-1,2,4(4H)-triazoleNSC 7242MFCD00003099Voriconazole Impurity 30
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 Ų
- 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
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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 InformationREACH registered substance: 4H-1,2,4-triazol-4-ylamine (EC: 209-533-5)
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
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.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
54 records
Compound notes
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