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

• ChemBase ID: 27830
• Molecular Formular: C12H13N3S
• Molecular Mass: 231.31672
• Monoisotopic Mass: 231.08301843
• SMILES: n1(c(nnc1S)c1c(C)cccc1)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1c1ccccc1C
• InChI: InChI=1S/C12H13N3S/c1-3-8-15-11(13-14-12(15)16)10-7-5-4-6-9(10)2/h3-7H,1,8H2,2H3,(H,14,16)
• InChIKey: BOKMEJQLNQDLIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 423741-70-2
• MDL Number: MFCD02255624; MFCD02212211
• PubChem SID: 160991137
• PubChem CID: 704091

CALCULATED PROPERTIES

• Acid pKa: 8.185273
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1639729
• LogD (pH = 7.4): 3.101622
• Log P: 3.1648989
• Molar Refractivity: 80.9143 cm^3
• Polarizability: 26.663122 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.965

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%