4-(4-bromophenyl)-5-(furan-2-yl)-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
60870-40-8- Standard SMILES
S=c1[nH]nc(-c2ccco2)n1-c1ccc(Br)cc1- InChIKey
LBURKGBEOJKOAH-UHFFFAOYSA-N- Molecular formula
- C12H8BrN3OS
- Average molar mass
- 322.18 g/mol
- Monoisotopic mass
- 320.95715
Names & identifiers
- Preferred name
- 4-(4-bromophenyl)-5-(furan-2-yl)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 4-(4-bromophenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
- English name
- 4-(4-Bromo-phenyl)-5-furan-2-yl-4H-[1,2,4]triazole-3-thiol
- Molecular formula
- C12H8BrN3OS
- Molecular weight
- 322.18
Names & synonyms
60870-40-84-(4-bromophenyl)-5-(furan-2-yl)-4H-1,2,4-triazole-3-thiol4-(4-bromophenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thioneMLS001178920SMR0004764694-(4-bromophenyl)-5-(2-furyl)-4H-1,2,4-triazol-3-yl hydrosulfideAJ-292/123330134-(4-bromophenyl)-5-(2-furyl)-1,2,4-triazole-3-thiolChemDiv1_020638ChemDiv1_026912cid_854681CHEMBL1727425
Show more names
4-(4-Bromo-phenyl)-5-furan-2-yl-4H-[1,2,4]triazole-3-thiol3H-1,2,4-Triazole-3-thione, 4-(4-bromophenyl)-5-(2-furanyl)-2,4-dihydro-
BDBM80300HMS645K02HMS663H06DTXSID30357599HMS2795E16SBB079484DB-315773CS-0270932
Database identifiers
- CAS
60870-40-8- PubChem CID
- 854681
- DTXSID
DTXSID30357599- ChEMBL
CHEMBL1727425
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 72.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 368
Physicochemical properties
- Boiling point
- 405.1 · 405.1±51.0 °C(Predicted)
- Density
- 1.71 · 1.71±0.1 g/cm3(Predicted)
- pka
- 4.91 · 4.91±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…