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

• ChemBase ID: 27855
• Molecular Formular: C13H15N3OS
• Molecular Mass: 261.3427
• Monoisotopic Mass: 261.09358312
• SMILES: c1(n(c(nn1)S)CC=C)c1c(OCC)cccc1
• Canonical SMILES: C=CCn1c(S)nnc1c1ccccc1OCC
• InChI: InChI=1S/C13H15N3OS/c1-3-9-16-12(14-15-13(16)18)10-7-5-6-8-11(10)17-4-2/h3,5-8H,1,4,9H2,2H3,(H,15,18)
• InChIKey: WPEWTVPUSXZQON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04968871
• PubChem SID: 160991162
• PubChem CID: 6484630

CALCULATED PROPERTIES

• Acid pKa: 7.9988914
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8492558
• LogD (pH = 7.4): 2.7571478
• Log P: 2.850614
• Molar Refractivity: 87.0849 cm^3
• Polarizability: 29.247679 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