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

• ChemBase ID: 27832
• Molecular Formular: C12H13N3S
• Molecular Mass: 231.31672
• Monoisotopic Mass: 231.08301843
• SMILES: n1(c(nnc1S)c1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1c1cccc(c1)C
• InChI: InChI=1S/C12H13N3S/c1-3-7-15-11(13-14-12(15)16)10-6-4-5-9(2)8-10/h3-6,8H,1,7H2,2H3,(H,14,16)
• InChIKey: AGGUEVUAPLNPMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 322412-27-1
• MDL Number: MFCD00618584
• PubChem SID: 160991139
• PubChem CID: 767149

CALCULATED PROPERTIES

• Acid pKa: 8.184583
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1639729
• LogD (pH = 7.4): 3.101529
• Log P: 3.1648989
• Molar Refractivity: 80.9143 cm^3
• Polarizability: 26.663097 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.115

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%