5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazine-6-thione

C16H12ClN3S — CID 14540122

IUPAC5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazine-6-thione
SMILESS=c1[nH]nc(-c2ccccc2)nc1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClN3S/c17-13-8-6-11(7-9-13)10-14-16(21)20-19-15(18-14)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21)
InChIKeyXZLBLIPXTSMLDP-UHFFFAOYSA-N
MW313.81 g/mol
LogP4.45
Rot. Bonds3

About 5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazine-6-thione

5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazine-6-thione (PubChem CID 14540122) has the molecular formula C16H12ClN3S and a molecular weight of 313.81 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazine-6-thione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazine-6-thione
PubChem CID14540122
Molecular FormulaC16H12ClN3S
Molecular Weight313.81 g/mol
Exact Mass313.04
IUPAC Name5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazine-6-thione
SMILESS=c1[nH]nc(-c2ccccc2)nc1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClN3S/c17-13-8-6-11(7-9-13)10-14-16(21)20-19-15(18-14)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21)
InChIKeyXZLBLIPXTSMLDP-UHFFFAOYSA-N
XLogP4.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazine-6-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 5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazine-6-thione?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazine-6-thione (CID 14540122) is 5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazine-6-thione.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazine-6-thione?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazine-6-thione is S=c1[nH]nc(-c2ccccc2)nc1Cc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazine-6-thione?
The InChIKey is XZLBLIPXTSMLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3S/c17-13-8-6-11(7-9-13)10-14-16(21)20-19-15(18-14)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21).
What are the key properties of 5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazine-6-thione?
5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazine-6-thione has a molecular weight of 313.81 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazine-6-thione is sourced from PubChem (CID 14540122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).