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

C15H12ClN3S — CID 764328

IUPAC3-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(-c3ccc(Cl)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C15H12ClN3S/c1-10-2-8-13(9-3-10)19-14(17-18-15(19)20)11-4-6-12(16)7-5-11/h2-9H,1H3,(H,18,20)
InChIKeyFEDZUKXAYNWGMC-UHFFFAOYSA-N
MW301.80 g/mol
LogP4.56
Rot. Bonds2

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

3-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 764328) has the molecular formula C15H12ClN3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID764328
Molecular FormulaC15H12ClN3S
Molecular Weight301.80 g/mol
Exact Mass301.04
IUPAC Name3-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(-c3ccc(Cl)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C15H12ClN3S/c1-10-2-8-13(9-3-10)19-14(17-18-15(19)20)11-4-6-12(16)7-5-11/h2-9H,1H3,(H,18,20)
InChIKeyFEDZUKXAYNWGMC-UHFFFAOYSA-N
XLogP4.56
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 764328) is 3-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(-c3ccc(Cl)cc3)n[nH]c2=S)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is FEDZUKXAYNWGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3S/c1-10-2-8-13(9-3-10)19-14(17-18-15(19)20)11-4-6-12(16)7-5-11/h2-9H,1H3,(H,18,20).
What are the key properties of 3-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 301.80 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 764328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).