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

• ChemBase ID: 27903
• Molecular Formular: C14H17N3S
• Molecular Mass: 259.36988
• Monoisotopic Mass: 259.11431856
• SMILES: n1(c(nnc1S)c1ccc(cc1)C(C)C)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1c1ccc(cc1)C(C)C
• InChI: InChI=1S/C14H17N3S/c1-4-9-17-13(15-16-14(17)18)12-7-5-11(6-8-12)10(2)3/h4-8,10H,1,9H2,2-3H3,(H,16,18)
• InChIKey: PNTLJYXWEGOQAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 669729-26-4
• MDL Number: MFCD04058719
• PubChem SID: 160991210
• PubChem CID: 3559092

CALCULATED PROPERTIES

• Acid pKa: 8.24429
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8956673
• LogD (pH = 7.4): 3.8407161
• Log P: 3.8964865
• Molar Refractivity: 90.0639 cm^3
• Polarizability: 30.352238 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false