5-(4-methoxyphenyl)-4-(propan-2-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230424
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: n1(c(nnc1S)c1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)c1nnc(n1C(C)C)S
• InChI: InChI=1S/C12H15N3OS/c1-8(2)15-11(13-14-12(15)17)9-4-6-10(16-3)7-5-9/h4-8H,1-3H3,(H,14,17)
• InChIKey: ADPVYLXRHBDVNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03658041
• PubChem SID: 164286334
• PubChem CID: 2339340

CALCULATED PROPERTIES

• Acid pKa: 7.944086
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5343668
• LogD (pH = 7.4): 2.4314237
• Log P: 2.5359395
• Molar Refractivity: 82.341 cm^3
• Polarizability: 27.556145 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 2.736

Product Information

• Purity: 95%