5-(4-bromophenyl)-2-[(3-chlorophenyl)methyl]-1H-1,2,4-triazole-3-thione

C15H11BrClN3S — CID 59903075

IUPAC5-(4-bromophenyl)-2-[(3-chlorophenyl)methyl]-1H-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2ccc(Br)cc2)[nH]n1Cc1cccc(Cl)c1
InChIInChI=1S/C15H11BrClN3S/c16-12-6-4-11(5-7-12)14-18-15(21)20(19-14)9-10-2-1-3-13(17)8-10/h1-8H,9H2,(H,18,19,21)
InChIKeyPNURYRSNSNHXDY-UHFFFAOYSA-N
MW380.70 g/mol
LogP5.07
Rot. Bonds3

About 5-(4-bromophenyl)-2-[(3-chlorophenyl)methyl]-1H-1,2,4-triazole-3-thione

5-(4-bromophenyl)-2-[(3-chlorophenyl)methyl]-1H-1,2,4-triazole-3-thione (PubChem CID 59903075) has the molecular formula C15H11BrClN3S and a molecular weight of 380.70 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-[(3-chlorophenyl)methyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-bromophenyl)-2-[(3-chlorophenyl)methyl]-1H-1,2,4-triazole-3-thione
PubChem CID59903075
Molecular FormulaC15H11BrClN3S
Molecular Weight380.70 g/mol
Exact Mass378.95
IUPAC Name5-(4-bromophenyl)-2-[(3-chlorophenyl)methyl]-1H-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2ccc(Br)cc2)[nH]n1Cc1cccc(Cl)c1
InChIInChI=1S/C15H11BrClN3S/c16-12-6-4-11(5-7-12)14-18-15(21)20(19-14)9-10-2-1-3-13(17)8-10/h1-8H,9H2,(H,18,19,21)
InChIKeyPNURYRSNSNHXDY-UHFFFAOYSA-N
XLogP5.07
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.70
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2-[(3-chlorophenyl)methyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-bromophenyl)-2-[(3-chlorophenyl)methyl]-1H-1,2,4-triazole-3-thione (CID 59903075) is 5-(4-bromophenyl)-2-[(3-chlorophenyl)methyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-bromophenyl)-2-[(3-chlorophenyl)methyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-bromophenyl)-2-[(3-chlorophenyl)methyl]-1H-1,2,4-triazole-3-thione is S=c1nc(-c2ccc(Br)cc2)[nH]n1Cc1cccc(Cl)c1.
What is the InChIKey of 5-(4-bromophenyl)-2-[(3-chlorophenyl)methyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is PNURYRSNSNHXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClN3S/c16-12-6-4-11(5-7-12)14-18-15(21)20(19-14)9-10-2-1-3-13(17)8-10/h1-8H,9H2,(H,18,19,21).
What are the key properties of 5-(4-bromophenyl)-2-[(3-chlorophenyl)methyl]-1H-1,2,4-triazole-3-thione?
5-(4-bromophenyl)-2-[(3-chlorophenyl)methyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 380.70 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2-[(3-chlorophenyl)methyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 59903075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).