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

C9H9N3S — CID 12888443

IUPAC4-benzyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1Cc1ccccc1
InChIInChI=1S/C9H9N3S/c13-9-11-10-7-12(9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,11,13)
InChIKeyQYEDHVIMYFBPRV-UHFFFAOYSA-N
MW191.26 g/mol
LogP1.99
Rot. Bonds2

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

4-benzyl-1H-1,2,4-triazole-5-thione (PubChem CID 12888443) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is 4-benzyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-1H-1,2,4-triazole-5-thione
PubChem CID12888443
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC Name4-benzyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1Cc1ccccc1
InChIInChI=1S/C9H9N3S/c13-9-11-10-7-12(9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,11,13)
InChIKeyQYEDHVIMYFBPRV-UHFFFAOYSA-N
XLogP1.99
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-benzyl-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

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-1H-1,2,4-triazole-5-thione (CID 12888443) is 4-benzyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-1H-1,2,4-triazole-5-thione is S=c1[nH]ncn1Cc1ccccc1.
What is the InChIKey of 4-benzyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QYEDHVIMYFBPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S/c13-9-11-10-7-12(9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,11,13).
What are the key properties of 4-benzyl-1H-1,2,4-triazole-5-thione?
4-benzyl-1H-1,2,4-triazole-5-thione has a molecular weight of 191.26 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 12888443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).