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

• ChemBase ID: 27807
• Molecular Formular: C11H11N3S
• Molecular Mass: 217.29014
• Monoisotopic Mass: 217.06736837
• SMILES: n1(c(nnc1S)c1ccccc1)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1c1ccccc1
• InChI: InChI=1S/C11H11N3S/c1-2-8-14-10(12-13-11(14)15)9-6-4-3-5-7-9/h2-7H,1,8H2,(H,13,15)
• InChIKey: ZLSZMYUZPQLFCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23714-53-6
• MDL Number: MFCD00519064; MFCD00099438
• PubChem SID: 160991114
• PubChem CID: 658860

CALCULATED PROPERTIES

• Acid pKa: 8.115409
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6504025
• LogD (pH = 7.4): 2.5781155
• Log P: 2.6514773
• Molar Refractivity: 75.8731 cm^3
• Polarizability: 24.89716 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.616

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%