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

C9H7N3S — CID 71773682

IUPAC5-benzyl-1,2,4-triazole-3-thione
SMILESS=C1N=NC(Cc2ccccc2)=N1
InChIInChI=1S/C9H7N3S/c13-9-10-8(11-12-9)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyUNKWWCQLYLYVOE-UHFFFAOYSA-N
MW189.24 g/mol
LogP2.38
Rot. Bonds2

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

5-benzyl-1,2,4-triazole-3-thione (PubChem CID 71773682) has the molecular formula C9H7N3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 5-benzyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-benzyl-1,2,4-triazole-3-thione
PubChem CID71773682
Molecular FormulaC9H7N3S
Molecular Weight189.24 g/mol
Exact Mass189.04
IUPAC Name5-benzyl-1,2,4-triazole-3-thione
SMILESS=C1N=NC(Cc2ccccc2)=N1
InChIInChI=1S/C9H7N3S/c13-9-10-8(11-12-9)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyUNKWWCQLYLYVOE-UHFFFAOYSA-N
XLogP2.38
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-benzyl-1,2,4-triazole-3-thione (CID 71773682) is 5-benzyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-benzyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-benzyl-1,2,4-triazole-3-thione is S=C1N=NC(Cc2ccccc2)=N1.
What is the InChIKey of 5-benzyl-1,2,4-triazole-3-thione?
The InChIKey is UNKWWCQLYLYVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3S/c13-9-10-8(11-12-9)6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 5-benzyl-1,2,4-triazole-3-thione?
5-benzyl-1,2,4-triazole-3-thione has a molecular weight of 189.24 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 71773682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).