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

• ChemBase ID: 232661
• Molecular Formular: C16H15N3O2S
• Molecular Mass: 313.3742
• Monoisotopic Mass: 313.08849774
• SMILES: n1(c(nnc1S)c1ccc(cc1)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(S)nnc1c1ccc(cc1)OC
• InChI: InChI=1S/C16H15N3O2S/c1-20-13-7-3-11(4-8-13)15-17-18-16(22)19(15)12-5-9-14(21-2)10-6-12/h3-10H,1-2H3,(H,18,22)
• InChIKey: OJKLXZGCYFEHSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02230701
• PubChem SID: 164288571
• PubChem CID: 853300

CALCULATED PROPERTIES

• Acid pKa: 7.809718
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6253955
• LogD (pH = 7.4): 2.489425
• Log P: 2.6275
• Molar Refractivity: 109.7337 cm^3
• Polarizability: 34.90511 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.76

Product Information

• Purity: 95%