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

• ChemBase ID: 242402
• Molecular Formular: C16H14Cl2N4S
• Molecular Mass: 365.28016
• Monoisotopic Mass: 364.03162283
• SMILES: n1(c(nnc1S)c1cc(N(C)C)ccc1)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: CN(c1cccc(c1)c1nnc(n1c1ccc(c(c1)Cl)Cl)S)C
• InChI: InChI=1S/C16H14Cl2N4S/c1-21(2)11-5-3-4-10(8-11)15-19-20-16(23)22(15)12-6-7-13(17)14(18)9-12/h3-9H,1-2H3,(H,20,23)
• InChIKey: WUTQKCIUUNWCSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dichlorophenyl)-5-[3-(dimethylamino)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(3,4-dichlorophenyl)-5-[3-(dimethylamino)phenyl]-1,2,4-triazole-3-thiol
• Synonyms: 4-(3,4-dichlorophenyl)-5-[3-(dimethylamino)phenyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD06370784
• PubChem SID: 164298312
• PubChem CID: 2454986

CALCULATED PROPERTIES

• Acid pKa: 7.4634466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.378107
• LogD (pH = 7.4): 4.1723256
• Log P: 4.4333
• Molar Refractivity: 120.8455 cm^3
• Polarizability: 38.441067 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.367

Product Information

• Purity: 95%