3-[(2,3-dichlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

C15H11Cl2N3S — CID 11439084

IUPAC3-[(2,3-dichlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cc2cccc(Cl)c2Cl)n1-c1ccccc1
InChIInChI=1S/C15H11Cl2N3S/c16-12-8-4-5-10(14(12)17)9-13-18-19-15(21)20(13)11-6-2-1-3-7-11/h1-8H,9H2,(H,19,21)
InChIKeySSVVTNOZSRBIKE-UHFFFAOYSA-N
MW336.25 g/mol
LogP4.83
Rot. Bonds3

About 3-[(2,3-dichlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[(2,3-dichlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 11439084) has the molecular formula C15H11Cl2N3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 3-[(2,3-dichlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2,3-dichlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID11439084
Molecular FormulaC15H11Cl2N3S
Molecular Weight336.25 g/mol
Exact Mass335.01
IUPAC Name3-[(2,3-dichlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cc2cccc(Cl)c2Cl)n1-c1ccccc1
InChIInChI=1S/C15H11Cl2N3S/c16-12-8-4-5-10(14(12)17)9-13-18-19-15(21)20(13)11-6-2-1-3-7-11/h1-8H,9H2,(H,19,21)
InChIKeySSVVTNOZSRBIKE-UHFFFAOYSA-N
XLogP4.83
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2,3-dichlorophenyl)methyl]-4-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

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dichlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2,3-dichlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 11439084) is 3-[(2,3-dichlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2,3-dichlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2,3-dichlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(Cc2cccc(Cl)c2Cl)n1-c1ccccc1.
What is the InChIKey of 3-[(2,3-dichlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is SSVVTNOZSRBIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3S/c16-12-8-4-5-10(14(12)17)9-13-18-19-15(21)20(13)11-6-2-1-3-7-11/h1-8H,9H2,(H,19,21).
What are the key properties of 3-[(2,3-dichlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(2,3-dichlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 336.25 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dichlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 11439084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).