5-(4-butoxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27861
• Molecular Formular: C15H19N3OS
• Molecular Mass: 289.39586
• Monoisotopic Mass: 289.12488324
• SMILES: n1(c(nnc1S)c1ccc(cc1)OCCCC)CC=C
• Canonical SMILES: CCCCOc1ccc(cc1)c1nnc(n1CC=C)S
• InChI: InChI=1S/C15H19N3OS/c1-3-5-11-19-13-8-6-12(7-9-13)14-16-17-15(20)18(14)10-4-2/h4,6-9H,2-3,5,10-11H2,1H3,(H,17,20)
• InChIKey: ILTFSMASIBWVMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04968874
• PubChem SID: 160991168
• PubChem CID: 2060877

CALCULATED PROPERTIES

• Acid pKa: 7.829677
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8156831
• LogD (pH = 7.4): 3.68642
• Log P: 3.8177052
• Molar Refractivity: 96.2099 cm^3
• Polarizability: 32.928406 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false