4-benzyl-3-[(4-chloroanilino)methyl]-1H-1,2,4-triazole-5-thione

C16H15ClN4S — CID 864714

IUPAC4-benzyl-3-[(4-chloroanilino)methyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CNc2ccc(Cl)cc2)n1Cc1ccccc1
InChIInChI=1S/C16H15ClN4S/c17-13-6-8-14(9-7-13)18-10-15-19-20-16(22)21(15)11-12-4-2-1-3-5-12/h1-9,18H,10-11H2,(H,20,22)
InChIKeyXHCJJKXDFFZHKY-UHFFFAOYSA-N
MW330.84 g/mol
LogP4.25
Rot. Bonds5

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

4-benzyl-3-[(4-chloroanilino)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 864714) has the molecular formula C16H15ClN4S and a molecular weight of 330.84 g/mol. Its IUPAC name is 4-benzyl-3-[(4-chloroanilino)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-[(4-chloroanilino)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID864714
Molecular FormulaC16H15ClN4S
Molecular Weight330.84 g/mol
Exact Mass330.07
IUPAC Name4-benzyl-3-[(4-chloroanilino)methyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CNc2ccc(Cl)cc2)n1Cc1ccccc1
InChIInChI=1S/C16H15ClN4S/c17-13-6-8-14(9-7-13)18-10-15-19-20-16(22)21(15)11-12-4-2-1-3-5-12/h1-9,18H,10-11H2,(H,20,22)
InChIKeyXHCJJKXDFFZHKY-UHFFFAOYSA-N
XLogP4.25
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-chloroanilino)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-[(4-chloroanilino)methyl]-1H-1,2,4-triazole-5-thione (CID 864714) is 4-benzyl-3-[(4-chloroanilino)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-[(4-chloroanilino)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-[(4-chloroanilino)methyl]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(CNc2ccc(Cl)cc2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[(4-chloroanilino)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is XHCJJKXDFFZHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4S/c17-13-6-8-14(9-7-13)18-10-15-19-20-16(22)21(15)11-12-4-2-1-3-5-12/h1-9,18H,10-11H2,(H,20,22).
What are the key properties of 4-benzyl-3-[(4-chloroanilino)methyl]-1H-1,2,4-triazole-5-thione?
4-benzyl-3-[(4-chloroanilino)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 330.84 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(4-chloroanilino)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 864714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).