4-(4-chlorophenyl)-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 239698
• Molecular Formular: C12H8ClN3S2
• Molecular Mass: 293.79502
• Monoisotopic Mass: 292.98481695
• SMILES: n1(c(nnc1S)c1sccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1c(S)nnc1c1cccs1
• InChI: InChI=1S/C12H8ClN3S2/c13-8-3-5-9(6-4-8)16-11(14-15-12(16)17)10-2-1-7-18-10/h1-7H,(H,15,17)
• InChIKey: ONHJYVSFNHWHQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(4-chlorophenyl)-5-(thiophen-2-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(4-chlorophenyl)-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD07364224
• PubChem SID: 164295608
• PubChem CID: 2816460

CALCULATED PROPERTIES

• Acid pKa: 7.4714036
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0618055
• LogD (pH = 7.4): 2.8097286
• Log P: 3.0663
• Molar Refractivity: 98.502 cm^3
• Polarizability: 30.393888 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.69

Product Information

• Purity: 95%