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

• ChemBase ID: 239641
• Molecular Formular: C14H10ClN3S
• Molecular Mass: 287.7673
• Monoisotopic Mass: 287.02839602
• SMILES: c1(n(c(=S)[nH]n1)c1ccccc1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1n[nH]c(=S)n1c1ccccc1
• InChI: InChI=1S/C14H10ClN3S/c15-12-9-5-4-8-11(12)13-16-17-14(19)18(13)10-6-2-1-3-7-10/h1-9H,(H,17,19)
• InChIKey: DXGQKQYLXHGLRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-4-phenyl-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 5-(2-chlorophenyl)-4-phenyl-2H-1,2,4-triazole-3-thione
• Synonyms: 3-(2-chlorophenyl)-4-phenyl-4,5-dihydro-1H-1,2,4-triazole-5-thione

Database IDs

• MDL Number: MFCD00955162
• PubChem SID: 164295551
• PubChem CID: 726096

CALCULATED PROPERTIES

• Acid pKa: 7.206186
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.662047
• LogD (pH = 7.4): 4.309441
• Log P: 4.6698647
• Molar Refractivity: 81.3061 cm^3
• Polarizability: 31.171059 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.043

Product Information

• Purity: 95%