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

• ChemBase ID: 122820
• Molecular Formular: C9H9N3OS
• Molecular Mass: 207.25226
• Monoisotopic Mass: 207.04663292
• SMILES: [nH]1c(nnc1S)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nnc([nH]1)S
• InChI: InChI=1S/C9H9N3OS/c1-13-7-4-2-3-6(5-7)8-10-9(14)12-11-8/h2-5H,1H3,(H2,10,11,12,14)
• InChIKey: RTTMZCCBDAJGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 419540-45-7
• MDL Number: MFCD20502545
• PubChem SID: 162217173
• PubChem CID: 12190356

CALCULATED PROPERTIES

• Acid pKa: 7.718015
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5362977
• LogD (pH = 7.4): 1.349103
• Log P: 1.5388803
• Molar Refractivity: 68.2769 cm^3
• Polarizability: 22.11449 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true