Basic information
- CAS
16227-12-6- Standard SMILES
c1ccc(-n2cnnc2)cc1- InChIKey
YAHHNSBXSDGEFB-UHFFFAOYSA-N- Molecular formula
- C8H7N3
- Average molar mass
- 145.16 g/mol
- Monoisotopic mass
- 145.06399724
Names & identifiers
- Preferred name
- 4-Phenyl-4H-1,2,4-triazole
- IUPAC
- 4-phenyl-1,2,4-triazole
- English name
- 4-Phenyl-4H-1,2,4-triazole
- Molecular formula
- C8H7N3
- Molecular weight
- 145.16
Names & synonyms
4-PHENYL-4H-1,2,4-TRIAZOLE16227-12-61H-1,2,4-Triazole, 4-phenyl-DTXSID10167350RefChem:1071403DTXCID10898414-phenyl-1,2,4-triazoleMFCD009576794H-1,2,4-Triazole, 4-phenyl-4-Phenyl-1H-1,2,4-triazoleBRN 0115833Enamine_000935
Show more names
1-Phenyl-1,3,4-triazole4-phenyl-1,2,4-triazolidin-4-ium4-phenyl-1,2,4-triazol-4-yl)phenol
4-Phenyl-1.2.4-triazol5-26-01-00087 (Beilstein Handbook Reference)SCHEMBL246008SCHEMBL256624SCHEMBL562523SCHEMBL1521939SCHEMBL2879045CHEMBL4851017
Database identifiers
- CAS
16227-12-6- PubChem CID
- 85340
- DTXSID
DTXSID10167350- ChEMBL
CHEMBL4851017- Nikkaji
- J49.134I
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 30.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 115
Physicochemical properties
- Melting point
- 122 °C · 122 °C
- Boiling point
- 292 ℃ · 292℃
- Density
- 1.16 · 1.16
- Flash point
- 131 ℃ · 131℃
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 2.52 · 2.52±0.10(Predicted)
- Appearance
- Off-white to light yellow Solid
- EWG's Food Scores
- 1 · 1
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers34 total
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
河南赢创生物科技有限公司15672878902 · [email protected]
盐城奥科联合医药科技有限公司0515-89701588 13770166955 · [email protected]
山东集润生物医药科技有限公司0539-0539-8613587 17661611089 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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