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

C15H13N3S — CID 660524

IUPAC4-benzyl-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C15H13N3S/c19-15-17-16-14(13-9-5-2-6-10-13)18(15)11-12-7-3-1-4-8-12/h1-10H,11H2,(H,17,19)
InChIKeyNXUULZDTTMJDAI-UHFFFAOYSA-N
MW267.36 g/mol
LogP3.66
Rot. Bonds3

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

4-benzyl-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 660524) has the molecular formula C15H13N3S and a molecular weight of 267.36 g/mol. Its IUPAC name is 4-benzyl-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID660524
Molecular FormulaC15H13N3S
Molecular Weight267.36 g/mol
Exact Mass267.08
IUPAC Name4-benzyl-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C15H13N3S/c19-15-17-16-14(13-9-5-2-6-10-13)18(15)11-12-7-3-1-4-8-12/h1-10H,11H2,(H,17,19)
InChIKeyNXUULZDTTMJDAI-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 719799
5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 702150
4-amino-3-phenyl-1H-1,2,4-triazole-5(4H)-thione
CID 737082
4-benzyl-5-methyl-4H-1,2,4-triazole-3-thiol
CID 723293
4-allyl-5-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 1987792
4-methyl-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 893158
4-ethyl-5-(4-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 676234
5-(3-chlorophenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 698884
4-methyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 702153
4,5-Dibenzyl-4H-1,2,4-triazole-3-thiol
CID 736570
4-Benzyl-5-(2,4-dichlorophenyl)-4h-1,2,4-triazole-3-thiol
CID 822683
4-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 146572059

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-phenyl-1H-1,2,4-triazole-5-thione (CID 660524) is 4-benzyl-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccccc2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NXUULZDTTMJDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S/c19-15-17-16-14(13-9-5-2-6-10-13)18(15)11-12-7-3-1-4-8-12/h1-10H,11H2,(H,17,19).
What are the key properties of 4-benzyl-3-phenyl-1H-1,2,4-triazole-5-thione?
4-benzyl-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 267.36 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 660524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).