5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 28078
• Molecular Formular: C17H17N3S2
• Molecular Mass: 327.46698
• Monoisotopic Mass: 327.08638956
• SMILES: c1(c2n(c(nn2)S)CC=C)c(c(sc1)C)c1ccc(cc1)C
• Canonical SMILES: C=CCn1c(S)nnc1c1csc(c1c1ccc(cc1)C)C
• InChI: InChI=1S/C17H17N3S2/c1-4-9-20-16(18-19-17(20)21)14-10-22-12(3)15(14)13-7-5-11(2)6-8-13/h4-8,10H,1,9H2,2-3H3,(H,19,21)
• InChIKey: MXKJVJHYAGCBER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Allyl-5-[5-methyl-4-(4-methylphenyl)thien-3-yl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD06758169
• PubChem SID: 160991385
• PubChem CID: 17285063

CALCULATED PROPERTIES

• Log P: 5.238427
• Molar Refractivity: 108.2126 cm^3
• Polarizability: 38.054157 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 8.15662
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2374687
• LogD (pH = 7.4): 5.171179

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false