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

• ChemBase ID: 250627
• Molecular Formular: C11H13N3S
• Molecular Mass: 219.30602
• Monoisotopic Mass: 219.08301843
• SMILES: n1c(n(nc1S)c1ccccc1)C(C)C
• Canonical SMILES: CC(c1nc(nn1c1ccccc1)S)C
• InChI: InChI=1S/C11H13N3S/c1-8(2)10-12-11(15)13-14(10)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,13,15)
• InChIKey: KISPEEHXDREFHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-5-(propan-2-yl)-1H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-isopropyl-1-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 5-isopropyl-1-phenyl-1H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD07366451
• PubChem SID: 164306537
• PubChem CID: 7131297

CALCULATED PROPERTIES

• Acid pKa: 9.716904
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5110927
• LogD (pH = 7.4): 3.5091145
• Log P: 3.5111248
• Molar Refractivity: 65.1917 cm^3
• Polarizability: 25.051552 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.694

Product Information

• Purity: 95%