5-(2,4-dichlorophenyl)-4-[2-(propan-2-yl)phenyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230012
• Molecular Formular: C17H15Cl2N3S
• Molecular Mass: 364.2921
• Monoisotopic Mass: 363.03637386
• SMILES: n1(c(nnc1S)c1c(cc(cc1)Cl)Cl)c1c(C(C)C)cccc1
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1nnc(n1c1ccccc1C(C)C)S
• InChI: InChI=1S/C17H15Cl2N3S/c1-10(2)12-5-3-4-6-15(12)22-16(20-21-17(22)23)13-8-7-11(18)9-14(13)19/h3-10H,1-2H3,(H,21,23)
• InChIKey: BRSFRUJQCNSUKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dichlorophenyl)-4-[2-(propan-2-yl)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2,4-dichlorophenyl)-4-(2-isopropylphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(2,4-Dichloro-phenyl)-4-(2-isopropyl-phenyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD02725624
• PubChem SID: 164285922
• PubChem CID: 2384533

CALCULATED PROPERTIES

• Acid pKa: 7.488479
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3585653
• LogD (pH = 7.4): 5.113693
• Log P: 5.3629
• Molar Refractivity: 120.6077 cm^3
• Polarizability: 39.06488 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.332

Product Information

• Purity: 95%