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

C16H14ClN3S — CID 951890

IUPAC4-(4-chlorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CCc2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3S/c17-13-7-9-14(10-8-13)20-15(18-19-16(20)21)11-6-12-4-2-1-3-5-12/h1-5,7-10H,6,11H2,(H,19,21)
InChIKeyDVHVILYRNLYZRM-UHFFFAOYSA-N
MW315.83 g/mol
LogP4.37
Rot. Bonds4

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

4-(4-chlorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 951890) has the molecular formula C16H14ClN3S and a molecular weight of 315.83 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID951890
Molecular FormulaC16H14ClN3S
Molecular Weight315.83 g/mol
Exact Mass315.06
IUPAC Name4-(4-chlorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CCc2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3S/c17-13-7-9-14(10-8-13)20-15(18-19-16(20)21)11-6-12-4-2-1-3-5-12/h1-5,7-10H,6,11H2,(H,19,21)
InChIKeyDVHVILYRNLYZRM-UHFFFAOYSA-N
XLogP4.37
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-benzyl-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 667526
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(2-chlorophenyl)-4-phenyl-
CID 726096
5-(4-Chloro-phenyl)-4-(2,4-dimethyl-phenyl)-4H-[1,2,4]triazole-3-thiol
CID 779368
ST50338002
CID 984192
5-{[(2-chlorobenzyl)thio]methyl}-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 706617
5-(2,4-dichlorophenyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 764330
4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
CID 801534
4-(4-methylphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 2055391
5-(3-fluorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 670483
diphenyl-4H-1,2,4-triazole-3-thiol
CID 677540
5-(2,4-dichlorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 742321
4-(2-chlorophenyl)-3-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione
CID 6546218

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-chlorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (CID 951890) is 4-(4-chlorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-chlorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(CCc2ccccc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DVHVILYRNLYZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3S/c17-13-7-9-14(10-8-13)20-15(18-19-16(20)21)11-6-12-4-2-1-3-5-12/h1-5,7-10H,6,11H2,(H,19,21).
What are the key properties of 4-(4-chlorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
4-(4-chlorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 315.83 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 951890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).