Basic information
- CAS
4922-98-9- Standard SMILES
Nc1n[nH]c(-c2ccccc2)n1- InChIKey
GHUDJFJZFUVPIQ-UHFFFAOYSA-N- Molecular formula
- C8H8N4
- Average molar mass
- 160.18 g/mol
- Monoisotopic mass
- 160.07489627
Names & identifiers
- Preferred name
- 5-Phenyl-4H-1,2,4-triazol-3-amine
- IUPAC
- 5-phenyl-1H-1,2,4-triazol-3-amine
- English name
- 5-Phenyl-1H-1,2,4-triazol-3-amine
- Molecular formula
- C8H8N4
- Molecular weight
- 160.18
Names & synonyms
4922-98-95-phenyl-4H-1,2,4-triazol-3-amine3-phenyl-1H-1,2,4-triazol-5-amine1H-1,2,4-Triazol-3-amine, 5-phenyl-3-Amino-5-phenyl-1H-1,2,4-triazole1H-1,2,4-Triazole, 3-amino-5-phenyl-NSC 347945-Amino-2-phenyl-1H-1,3,4-triazoleQA2L2ED2R9NSC 96969AI3-60178DTXSID30197735
Show more names
4-triazol-3-amine,5-phenyl-1h-24-triazole,3-amino-5-phenyl-1h-25-Phenyl-1H-1,2,4-triazol-3-amine5-Phenyl-2H-1,2,4-triazole-3-amine5-Amino-3-phenyl-1H-1,2,4-triazole
2-Fenil-5-amino-1,3,4-triazolo [Italian]2-Fenil-5-amino-1,3,4-triazoloNSC-34794NSC-969693-amino-5-phenyl-1,2,4-triazoleS-TRIAZOLE, 3-AMINO-5-PHENYL-1H-1,2,4-TRIAZOL-5-AMINE, 3-PHENYL-RefChem:537707
Database identifiers
- CAS
4922-98-9- PubChem CID
- 95778
- DTXSID
DTXSID30197735- ChEMBL
CHEMBL1568624- UNII
- QA2L2ED2R9
- EC Number
- 819-092-6
- Nikkaji
- J49.158F
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 67.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 144
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 191 · 191-193℃
- Boiling point
- 276.07 °C · 276.07°C (rough estimate)
- Density
- 1.315 · 1.315±0.06 g/cm3 (20 ºC 760 Torr)
- refractive index
- 1.5872 · 1.5872 (estimate)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- powder to crystal
- pka
- 10.78 · 10.78±0.40(Predicted)
- color
- Crystals from water
- InChI
- InChI=1S/C8H8N4/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)
- InChIKey
- GHUDJFJZFUVPIQ-UHFFFAOYSA-N
- SMILES
- N1C(N)=NC(C2=CC=CC=C2)=N1
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
Warning
H302 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- hs_code
- 2922390090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Applications
Uses5-Phenyl-4h-1,2,4-triazol-3-amine, is an intermediate in the synthesis of WP155. 5-Phenyl-4h-1,2,4-triazol-3-amine is also used in biological studies to evaluate its pharmacological activity as it can be applied to a method for reducing susceptibility to tumor formation induced by 3-deoxyglucosone and precursors thereof.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers64 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
韶远科技(上海)有限公司4000665055 · [email protected]
南京凯美西化工有限公司02558748998 18951874644 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Sichuan Biosynce Pharmatech Co., Ltd.[email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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