4-methyl-5-[4-(propan-2-yl)phenyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27901
• Molecular Formular: C12H15N3S
• Molecular Mass: 233.3326
• Monoisotopic Mass: 233.0986685
• SMILES: n1(c(nnc1S)c1ccc(cc1)C(C)C)C
• Canonical SMILES: CC(c1ccc(cc1)c1nnc(n1C)S)C
• InChI: InChI=1S/C12H15N3S/c1-8(2)9-4-6-10(7-5-9)11-13-14-12(16)15(11)3/h4-8H,1-3H3,(H,14,16)
• InChIKey: IDGXTEBIKJEDRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-[4-(propan-2-yl)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-isopropylphenyl)-4-methyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(4-Isopropylphenyl)-4-methyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 669729-28-6
• MDL Number: MFCD04058731
• PubChem SID: 160991208
• PubChem CID: 3719467

CALCULATED PROPERTIES

• Acid pKa: 8.2057495
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.16434
• LogD (pH = 7.4): 3.1046643
• Log P: 3.1652367
• Molar Refractivity: 80.9012 cm^3
• Polarizability: 26.815254 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false