Basic information
- CAS
70059-80-2- Standard SMILES
S=c1[nH]nc(-c2cc(-c3ccccc3)nc3ccccc23)n1-c1ccccc1- InChIKey
KBPNGURCBJPKSO-UHFFFAOYSA-N- Molecular formula
- C23H16N4S
- Average molar mass
- 380.5 g/mol
- Monoisotopic mass
- 380.1095677
Names & identifiers
- Preferred name
- 4-phenyl-5-(2-phenylquinolin-4-yl)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 4-phenyl-3-(2-phenylquinolin-4-yl)-1H-1,2,4-triazole-5-thione
- English name
- 4-PHENYL-5-(2-PHENYLQUINOLIN-4-YL)-4H-1,2,4-TRIAZOLE-3-THIOL
- Molecular formula
- C23H16N4S
- Molecular weight
- 380.46
Names & synonyms
4-phenyl-5-(2-phenylquinolin-4-yl)-4H-1,2,4-triazole-3-thiol70059-80-24-phenyl-3-(2-phenylquinolin-4-yl)-1H-1,2,4-triazole-5-thioneC23H16N4SDTXSID20368598VCA05980AKOS005198841CS-0220959EN300-07982G35724Z569645904-phenyl-3-(2-phenyl-4-quinolyl)-1H-1,2,4-triazole-5-thione
Show more names
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-phenyl-5-(2-phenyl-4-quinolinyl)-
4-Phenyl-5-(2-phenylquinolin-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
Database identifiers
- CAS
70059-80-2- PubChem CID
- 2423908
- DTXSID
DTXSID20368598
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 72.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 593
Physicochemical properties
- Melting point
- 231 · 231-233 °C(Solv: ethanol (64-17-5); water (7732-18-5))
- Boiling point
- 565.3 · 565.3±52.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 3.12 · 3.12±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers5 total
Ryan Scientific, Inc.[email protected]
圣克鲁斯生物技术（上海）有限公司021-60936350 · [email protected]
爱必信（上海）生物科技有限公司021-38015121-8802 · [email protected]
ENAMINE-CHI[email protected]
宝欧信特生物科技（苏州）有限公司51288865780 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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