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

• ChemBase ID: 27888
• Molecular Formular: C12H13N3S
• Molecular Mass: 231.31672
• Monoisotopic Mass: 231.08301843
• SMILES: n1(c(nnc1S)Cc1ccccc1)CC=C
• Canonical SMILES: C=CCn1c(nnc1S)Cc1ccccc1
• InChI: InChI=1S/C12H13N3S/c1-2-8-15-11(13-14-12(15)16)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,14,16)
• InChIKey: IFFJEOWRCIYOCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21358-12-3
• MDL Number: MFCD00519076
• PubChem SID: 160991195
• PubChem CID: 889578

CALCULATED PROPERTIES

• Acid pKa: 7.993285
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5825589
• LogD (pH = 7.4): 2.4895627
• Log P: 2.5841117
• Molar Refractivity: 69.9341 cm^3
• Polarizability: 25.971308 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.355

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%