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

• ChemBase ID: 58255
• Molecular Formular: C9H9N3OS
• Molecular Mass: 207.25226
• Monoisotopic Mass: 207.04663292
• SMILES: [nH]1c(n[nH]c1=S)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(=S)[nH]1
• 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: 3-(3-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 5-(3-methoxyphenyl)-2,4-dihydro-1,2,4-triazole-3-thione
• Synonyms: 5-(3-Methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

Database IDs

• CAS Number: 419540-45-7
• MDL Number: MFCD01122586
• PubChem SID: 162063018
• PubChem CID: 12190356

CALCULATED PROPERTIES

• Acid pKa: 7.7907233
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.024463
• LogD (pH = 7.4): 1.891392
• Log P: 2.0265143
• Molar Refractivity: 58.2902 cm^3
• Polarizability: 22.22513 Å^3
• Polar Surface Area: 45.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false