4-benzyl-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione

C15H12ClN3S — CID 969842

IUPAC4-benzyl-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2Cl)n1Cc1ccccc1
InChIInChI=1S/C15H12ClN3S/c16-13-9-5-4-8-12(13)14-17-18-15(20)19(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,20)
InChIKeyKDDNIZALMTWHOV-UHFFFAOYSA-N
MW301.80 g/mol
LogP4.31
Rot. Bonds3

About 4-benzyl-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione

4-benzyl-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 969842) has the molecular formula C15H12ClN3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 4-benzyl-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID969842
Molecular FormulaC15H12ClN3S
Molecular Weight301.80 g/mol
Exact Mass301.04
IUPAC Name4-benzyl-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2Cl)n1Cc1ccccc1
InChIInChI=1S/C15H12ClN3S/c16-13-9-5-4-8-12(13)14-17-18-15(20)19(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,20)
InChIKeyKDDNIZALMTWHOV-UHFFFAOYSA-N
XLogP4.31
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-benzyl-3-(2-chlorophenyl)-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

4H-1,2,4-Triazole-3-thiol, 5-(p-chlorophenyl)-4-methyl-
CID 736519
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(2-chlorophenyl)-4-phenyl-
CID 726096
5-(3-chlorophenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 698884
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-allyl-5-(3-chlorophenyl)-4H-1,2,4-triazole-3-thiol
CID 697679
2,4-Dihydro-5-phenyl-4-(2-propen-1-yl)-3H-1,2,4-triazole-3-thione
CID 658860
4-benzyl-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 660524
5-(3-chloro-4-methylphenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 713089
4-benzyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
CID 720822
5-(4-Chlorophenyl)-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 726835
4-Ethyl-5-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 686168

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione (CID 969842) is 4-benzyl-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccccc2Cl)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KDDNIZALMTWHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3S/c16-13-9-5-4-8-12(13)14-17-18-15(20)19(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,20).
What are the key properties of 4-benzyl-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione?
4-benzyl-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 301.80 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 969842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).