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

C15H12ClN3S — CID 853297

IUPAC3-benzyl-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cc2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C15H12ClN3S/c16-12-6-8-13(9-7-12)19-14(17-18-15(19)20)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,20)
InChIKeyJDJDUNCKBAJQLX-UHFFFAOYSA-N
MW301.80 g/mol
LogP4.17
Rot. Bonds3

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

3-benzyl-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 853297) has the molecular formula C15H12ClN3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 3-benzyl-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-benzyl-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID853297
Molecular FormulaC15H12ClN3S
Molecular Weight301.80 g/mol
Exact Mass301.04
IUPAC Name3-benzyl-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cc2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C15H12ClN3S/c16-12-6-8-13(9-7-12)19-14(17-18-15(19)20)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,20)
InChIKeyJDJDUNCKBAJQLX-UHFFFAOYSA-N
XLogP4.17
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 ≤ 54.17
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 3-benzyl-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-benzyl-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione (CID 853297) is 3-benzyl-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-benzyl-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-benzyl-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(Cc2ccccc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-benzyl-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JDJDUNCKBAJQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3S/c16-12-6-8-13(9-7-12)19-14(17-18-15(19)20)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,20).
What are the key properties of 3-benzyl-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione?
3-benzyl-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 301.80 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 853297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).