3-benzyl-4-phenyl-1H-1,2,4-triazole-5-thione

C15H13N3S — CID 667526

IUPAC3-benzyl-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C15H13N3S/c19-15-17-16-14(11-12-7-3-1-4-8-12)18(15)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,19)
InChIKeyNORNNMHDCZHPNP-UHFFFAOYSA-N
MW267.36 g/mol
LogP3.52
Rot. Bonds3

About 3-benzyl-4-phenyl-1H-1,2,4-triazole-5-thione

3-benzyl-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 667526) has the molecular formula C15H13N3S and a molecular weight of 267.36 g/mol. Its IUPAC name is 3-benzyl-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-benzyl-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID667526
Molecular FormulaC15H13N3S
Molecular Weight267.36 g/mol
Exact Mass267.08
IUPAC Name3-benzyl-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C15H13N3S/c19-15-17-16-14(11-12-7-3-1-4-8-12)18(15)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,19)
InChIKeyNORNNMHDCZHPNP-UHFFFAOYSA-N
XLogP3.52
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-methyl-4-phenyl-
CID 785151
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(2-chlorophenyl)-4-phenyl-
CID 726096
5-methyl-4-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 891803
4-(2,4-dimethylphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 779364
5-{[(4-methylphenyl)amino]methyl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 755890
4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
CID 801534
4-(4-methylphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 2055391
5-(3-fluorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 670483
1,2-Dihydro-1,5-diphenyl-3H-1,2,4-triazole-3-thione
CID 2802516
2,5-diphenyl-1,2-dihydro-3H-1,2,4-triazole-3-thione
CID 661300
5-benzyl-4-(2,4-dimethylphenyl)-4H-1,2,4-triazole-3-thiol
CID 2356955
5-((2,6-Dimethylanilino)methyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 668729

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-benzyl-4-phenyl-1H-1,2,4-triazole-5-thione (CID 667526) is 3-benzyl-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-benzyl-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-benzyl-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(Cc2ccccc2)n1-c1ccccc1.
What is the InChIKey of 3-benzyl-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NORNNMHDCZHPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S/c19-15-17-16-14(11-12-7-3-1-4-8-12)18(15)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,19).
What are the key properties of 3-benzyl-4-phenyl-1H-1,2,4-triazole-5-thione?
3-benzyl-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 267.36 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 667526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).