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

C15H13ClN4S — CID 865935

IUPAC3-[(2-chloroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CNc2ccccc2Cl)n1-c1ccccc1
InChIInChI=1S/C15H13ClN4S/c16-12-8-4-5-9-13(12)17-10-14-18-19-15(21)20(14)11-6-2-1-3-7-11/h1-9,17H,10H2,(H,19,21)
InChIKeyJRIGBAFIHDCNSU-UHFFFAOYSA-N
MW316.82 g/mol
LogP4.20
Rot. Bonds4

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

3-[(2-chloroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 865935) has the molecular formula C15H13ClN4S and a molecular weight of 316.82 g/mol. Its IUPAC name is 3-[(2-chloroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-chloroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID865935
Molecular FormulaC15H13ClN4S
Molecular Weight316.82 g/mol
Exact Mass316.05
IUPAC Name3-[(2-chloroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CNc2ccccc2Cl)n1-c1ccccc1
InChIInChI=1S/C15H13ClN4S/c16-12-8-4-5-9-13(12)17-10-14-18-19-15(21)20(14)11-6-2-1-3-7-11/h1-9,17H,10H2,(H,19,21)
InChIKeyJRIGBAFIHDCNSU-UHFFFAOYSA-N
XLogP4.20
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.82
LogP ≤ 54.20
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 3-[(2-chloroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-chloroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 865935) is 3-[(2-chloroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-chloroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-chloroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(CNc2ccccc2Cl)n1-c1ccccc1.
What is the InChIKey of 3-[(2-chloroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JRIGBAFIHDCNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4S/c16-12-8-4-5-9-13(12)17-10-14-18-19-15(21)20(14)11-6-2-1-3-7-11/h1-9,17H,10H2,(H,19,21).
What are the key properties of 3-[(2-chloroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(2-chloroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 316.82 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 865935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).