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

C20H14ClN3S — CID 10761239

IUPAC2-(4-chlorophenyl)-4,5-diphenyl-1,2,4-triazole-3-thione
SMILESS=c1n(-c2ccc(Cl)cc2)nc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C20H14ClN3S/c21-16-11-13-18(14-12-16)24-20(25)23(17-9-5-2-6-10-17)19(22-24)15-7-3-1-4-8-15/h1-14H
InChIKeyHBCCWVWDYMIGJP-UHFFFAOYSA-N
MW363.87 g/mol
LogP5.71
Rot. Bonds3

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

2-(4-chlorophenyl)-4,5-diphenyl-1,2,4-triazole-3-thione (PubChem CID 10761239) has the molecular formula C20H14ClN3S and a molecular weight of 363.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4,5-diphenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4,5-diphenyl-1,2,4-triazole-3-thione
PubChem CID10761239
Molecular FormulaC20H14ClN3S
Molecular Weight363.87 g/mol
Exact Mass363.06
IUPAC Name2-(4-chlorophenyl)-4,5-diphenyl-1,2,4-triazole-3-thione
SMILESS=c1n(-c2ccc(Cl)cc2)nc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C20H14ClN3S/c21-16-11-13-18(14-12-16)24-20(25)23(17-9-5-2-6-10-17)19(22-24)15-7-3-1-4-8-15/h1-14H
InChIKeyHBCCWVWDYMIGJP-UHFFFAOYSA-N
XLogP5.71
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.87
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-3-methyl-1-phenyl-1,2,4-triazole
CID 13163603
2-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one
CID 134095455
3-chloro-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 11077118
1-(4-chlorophenyl)-3-methyl-5-phenylpyrazole
CID 4255927
2-(4-chlorophenyl)-1,5-diphenylpyrrole
CID 12741718
5-(4-chlorophenyl)-1-phenyl-1,2,4-triazole
CID 13171070
3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 83968302
(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-dimethylazanium
CID 2402529
2-(methoxymethyl)-4,5-diphenyl-1,2,4-triazole-3-thione
CID 10040291
2-[(4-benzylpiperazin-1-yl)methyl]-4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 2454453
[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanol
CID 115395824
2-[(benzylamino)methyl]-6-(4-chlorophenyl)-7-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3-thione
CID 10928427

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4,5-diphenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-(4-chlorophenyl)-4,5-diphenyl-1,2,4-triazole-3-thione (CID 10761239) is 2-(4-chlorophenyl)-4,5-diphenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-(4-chlorophenyl)-4,5-diphenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-(4-chlorophenyl)-4,5-diphenyl-1,2,4-triazole-3-thione is S=c1n(-c2ccc(Cl)cc2)nc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 2-(4-chlorophenyl)-4,5-diphenyl-1,2,4-triazole-3-thione?
The InChIKey is HBCCWVWDYMIGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3S/c21-16-11-13-18(14-12-16)24-20(25)23(17-9-5-2-6-10-17)19(22-24)15-7-3-1-4-8-15/h1-14H.
What are the key properties of 2-(4-chlorophenyl)-4,5-diphenyl-1,2,4-triazole-3-thione?
2-(4-chlorophenyl)-4,5-diphenyl-1,2,4-triazole-3-thione has a molecular weight of 363.87 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4,5-diphenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 10761239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).