5-(5-chloro-4-methylthiophen-2-yl)-1,2,4-triazole-3-thione

C7H4ClN3S2 — CID 18708781

IUPAC5-(5-chloro-4-methylthiophen-2-yl)-1,2,4-triazole-3-thione
SMILESCc1cc(C2=NC(=S)N=N2)sc1Cl
InChIInChI=1S/C7H4ClN3S2/c1-3-2-4(13-5(3)8)6-9-7(12)11-10-6/h2H,1H3
InChIKeyJOVQPXKJAHCGNN-UHFFFAOYSA-N
MW229.72 g/mol
LogP3.21
Rot. Bonds1

About 5-(5-chloro-4-methylthiophen-2-yl)-1,2,4-triazole-3-thione

5-(5-chloro-4-methylthiophen-2-yl)-1,2,4-triazole-3-thione (PubChem CID 18708781) has the molecular formula C7H4ClN3S2 and a molecular weight of 229.72 g/mol. Its IUPAC name is 5-(5-chloro-4-methylthiophen-2-yl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(5-chloro-4-methylthiophen-2-yl)-1,2,4-triazole-3-thione
PubChem CID18708781
Molecular FormulaC7H4ClN3S2
Molecular Weight229.72 g/mol
Exact Mass228.95
IUPAC Name5-(5-chloro-4-methylthiophen-2-yl)-1,2,4-triazole-3-thione
SMILESCc1cc(C2=NC(=S)N=N2)sc1Cl
InChIInChI=1S/C7H4ClN3S2/c1-3-2-4(13-5(3)8)6-9-7(12)11-10-6/h2H,1H3
InChIKeyJOVQPXKJAHCGNN-UHFFFAOYSA-N
XLogP3.21
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.72
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(5-chloro-4-methylthiophen-2-yl)-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-(5-chloro-4-methylthiophen-2-yl)-1,2,4-triazole-3-thione?
The IUPAC name of 5-(5-chloro-4-methylthiophen-2-yl)-1,2,4-triazole-3-thione (CID 18708781) is 5-(5-chloro-4-methylthiophen-2-yl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(5-chloro-4-methylthiophen-2-yl)-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(5-chloro-4-methylthiophen-2-yl)-1,2,4-triazole-3-thione is Cc1cc(C2=NC(=S)N=N2)sc1Cl.
What is the InChIKey of 5-(5-chloro-4-methylthiophen-2-yl)-1,2,4-triazole-3-thione?
The InChIKey is JOVQPXKJAHCGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN3S2/c1-3-2-4(13-5(3)8)6-9-7(12)11-10-6/h2H,1H3.
What are the key properties of 5-(5-chloro-4-methylthiophen-2-yl)-1,2,4-triazole-3-thione?
5-(5-chloro-4-methylthiophen-2-yl)-1,2,4-triazole-3-thione has a molecular weight of 229.72 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-4-methylthiophen-2-yl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 18708781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).