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

C15H11Cl2N3S — CID 822683

IUPAC4-benzyl-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1
InChIInChI=1S/C15H11Cl2N3S/c16-11-6-7-12(13(17)8-11)14-18-19-15(21)20(14)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,19,21)
InChIKeyGZXSVNPTIUQBIB-UHFFFAOYSA-N
MW336.25 g/mol
LogP4.96
Rot. Bonds3

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

4-benzyl-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 822683) has the molecular formula C15H11Cl2N3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 4-benzyl-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID822683
Molecular FormulaC15H11Cl2N3S
Molecular Weight336.25 g/mol
Exact Mass335.01
IUPAC Name4-benzyl-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1
InChIInChI=1S/C15H11Cl2N3S/c16-11-6-7-12(13(17)8-11)14-18-19-15(21)20(14)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,19,21)
InChIKeyGZXSVNPTIUQBIB-UHFFFAOYSA-N
XLogP4.96
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 ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione (CID 822683) is 4-benzyl-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GZXSVNPTIUQBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3S/c16-11-6-7-12(13(17)8-11)14-18-19-15(21)20(14)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,19,21).
What are the key properties of 4-benzyl-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione?
4-benzyl-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 336.25 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 822683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).