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

C15H12BrN3S — CID 61414056

IUPAC4-[(2-bromophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2)n1Cc1ccccc1Br
InChIInChI=1S/C15H12BrN3S/c16-13-9-5-4-8-12(13)10-19-14(17-18-15(19)20)11-6-2-1-3-7-11/h1-9H,10H2,(H,18,20)
InChIKeyFQIZAOHGOLPNLH-UHFFFAOYSA-N
MW346.25 g/mol
LogP4.42
Rot. Bonds3

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

4-[(2-bromophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 61414056) has the molecular formula C15H12BrN3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(2-bromophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID61414056
Molecular FormulaC15H12BrN3S
Molecular Weight346.25 g/mol
Exact Mass344.99
IUPAC Name4-[(2-bromophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2)n1Cc1ccccc1Br
InChIInChI=1S/C15H12BrN3S/c16-13-9-5-4-8-12(13)10-19-14(17-18-15(19)20)11-6-2-1-3-7-11/h1-9H,10H2,(H,18,20)
InChIKeyFQIZAOHGOLPNLH-UHFFFAOYSA-N
XLogP4.42
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 54.42
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 4-[(2-bromophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(2-bromophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 61414056) is 4-[(2-bromophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(2-bromophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(2-bromophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccccc2)n1Cc1ccccc1Br.
What is the InChIKey of 4-[(2-bromophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is FQIZAOHGOLPNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3S/c16-13-9-5-4-8-12(13)10-19-14(17-18-15(19)20)11-6-2-1-3-7-11/h1-9H,10H2,(H,18,20).
What are the key properties of 4-[(2-bromophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(2-bromophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 346.25 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61414056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).