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

• ChemBase ID: 28006
• Molecular Formular: C13H15N3OS
• Molecular Mass: 261.3427
• Monoisotopic Mass: 261.09358312
• SMILES: n1(c(nnc1S)C(Oc1ccccc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1S)C(Oc1ccccc1)C
• InChI: InChI=1S/C13H15N3OS/c1-3-9-16-12(14-15-13(16)18)10(2)17-11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3,(H,15,18)
• InChIKey: OHROLIMVKIAXAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 669705-40-2
• MDL Number: MFCD04057677
• PubChem SID: 160991313
• PubChem CID: 5187144

CALCULATED PROPERTIES

• Acid pKa: 7.779387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8332312
• LogD (pH = 7.4): 2.6906712
• Log P: 2.8354397
• Molar Refractivity: 75.6682 cm^3
• Polarizability: 28.563452 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