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

C16H14ClN3S — CID 59903084

IUPAC2-[(3-chlorophenyl)methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
SMILESCc1ccc(-c2nc(=S)n(Cc3cccc(Cl)c3)[nH]2)cc1
InChIInChI=1S/C16H14ClN3S/c1-11-5-7-13(8-6-11)15-18-16(21)20(19-15)10-12-3-2-4-14(17)9-12/h2-9H,10H2,1H3,(H,18,19,21)
InChIKeyWUFHJWVGAUBOMU-UHFFFAOYSA-N
MW315.83 g/mol
LogP4.62
Rot. Bonds3

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

2-[(3-chlorophenyl)methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione (PubChem CID 59903084) has the molecular formula C16H14ClN3S and a molecular weight of 315.83 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
PubChem CID59903084
Molecular FormulaC16H14ClN3S
Molecular Weight315.83 g/mol
Exact Mass315.06
IUPAC Name2-[(3-chlorophenyl)methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
SMILESCc1ccc(-c2nc(=S)n(Cc3cccc(Cl)c3)[nH]2)cc1
InChIInChI=1S/C16H14ClN3S/c1-11-5-7-13(8-6-11)15-18-16(21)20(19-15)10-12-3-2-4-14(17)9-12/h2-9H,10H2,1H3,(H,18,19,21)
InChIKeyWUFHJWVGAUBOMU-UHFFFAOYSA-N
XLogP4.62
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 54.62
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 2-[(3-chlorophenyl)methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione (CID 59903084) is 2-[(3-chlorophenyl)methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione is Cc1ccc(-c2nc(=S)n(Cc3cccc(Cl)c3)[nH]2)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione?
The InChIKey is WUFHJWVGAUBOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3S/c1-11-5-7-13(8-6-11)15-18-16(21)20(19-15)10-12-3-2-4-14(17)9-12/h2-9H,10H2,1H3,(H,18,19,21).
What are the key properties of 2-[(3-chlorophenyl)methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione?
2-[(3-chlorophenyl)methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione has a molecular weight of 315.83 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 59903084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).