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

• ChemBase ID: 237393
• Molecular Formular: C9H9N3OS
• Molecular Mass: 207.25226
• Monoisotopic Mass: 207.04663292
• SMILES: n1(c(nnc1)S)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1cnnc1S
• InChI: InChI=1S/C9H9N3OS/c1-13-8-4-2-3-7(5-8)12-6-10-11-9(12)14/h2-6H,1H3,(H,11,14)
• InChIKey: KJCDYSNOKGTAPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(3-methoxyphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 36017-21-7
• MDL Number: MFCD06655076
• PubChem SID: 164293303
• PubChem CID: 5015978

CALCULATED PROPERTIES

• Acid pKa: 7.6303263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6813083
• LogD (pH = 7.4): 0.49065632
• Log P: 0.6845
• Molar Refractivity: 68.1689 cm^3
• Polarizability: 22.118282 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 1.608

Product Information

• Purity: 95%