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

• ChemBase ID: 240058
• Molecular Formular: C12H13N3S
• Molecular Mass: 231.31672
• Monoisotopic Mass: 231.08301843
• SMILES: n1(c(nnc1S)c1ccccc1)CC(=C)C
• Canonical SMILES: CC(=C)Cn1c(S)nnc1c1ccccc1
• InChI: InChI=1S/C12H13N3S/c1-9(2)8-15-11(13-14-12(15)16)10-6-4-3-5-7-10/h3-7H,1,8H2,2H3,(H,14,16)
• InChIKey: HZFLRGXSBCMGGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00617764
• PubChem SID: 164295968
• PubChem CID: 767489

CALCULATED PROPERTIES

• Acid pKa: 8.163229
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8938694
• LogD (pH = 7.4): 2.8285263
• Log P: 2.8948388
• Molar Refractivity: 80.1551 cm^3
• Polarizability: 26.7429 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.165

Product Information

• Purity: 95%