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

• ChemBase ID: 232665
• Molecular Formular: C16H15N3O2S
• Molecular Mass: 313.3742
• Monoisotopic Mass: 313.08849774
• SMILES: n1(c(nnc1S)c1cc(OC)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(S)nnc1c1cccc(c1)OC
• InChI: InChI=1S/C16H15N3O2S/c1-20-13-8-6-12(7-9-13)19-15(17-18-16(19)22)11-4-3-5-14(10-11)21-2/h3-10H,1-2H3,(H,18,22)
• InChIKey: QCGPBTMVTOBTTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04623510
• PubChem SID: 164288575
• PubChem CID: 2398068

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 7.823052
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6254656
• LogD (pH = 7.4): 2.4929783
• Log P: 2.6275
• Molar Refractivity: 109.7337 cm^3
• Polarizability: 34.90843 Å^3
• Polar Surface Area: 49.17 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.76

Product Information

• Purity: 95%