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

• ChemBase ID: 27858
• Molecular Formular: C13H15N3OS
• Molecular Mass: 261.3427
• Monoisotopic Mass: 261.09358312
• SMILES: n1(c(nnc1S)c1ccc(cc1)OCC)CC=C
• Canonical SMILES: CCOc1ccc(cc1)c1nnc(n1CC=C)S
• InChI: InChI=1S/C13H15N3OS/c1-3-9-16-12(14-15-13(16)18)10-5-7-11(8-6-10)17-4-2/h3,5-8H,1,4,9H2,2H3,(H,15,18)
• InChIKey: NOHJFBRWEMJMOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 334497-08-4
• MDL Number: MFCD03664532
• PubChem SID: 160991165
• PubChem CID: 779635

CALCULATED PROPERTIES

• Acid pKa: 7.8297515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8485923
• LogD (pH = 7.4): 2.719348
• Log P: 2.850614
• Molar Refractivity: 87.0849 cm^3
• Polarizability: 29.240175 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false