5-(3-methylphenyl)-4-propyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 233642
• Molecular Formular: C12H15N3S
• Molecular Mass: 233.3326
• Monoisotopic Mass: 233.0986685
• SMILES: n1(c(nnc1S)c1cc(ccc1)C)CCC
• Canonical SMILES: CCCn1c(S)nnc1c1cccc(c1)C
• InChI: InChI=1S/C12H15N3S/c1-3-7-15-11(13-14-12(15)16)10-6-4-5-9(2)8-10/h4-6,8H,3,7H2,1-2H3,(H,14,16)
• InChIKey: LCVWNMQBPYGNOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methylphenyl)-4-propyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(3-methylphenyl)-4-propyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(3-methylphenyl)-4-propyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD06655017
• PubChem SID: 164289552
• PubChem CID: 4658695

CALCULATED PROPERTIES

• Acid pKa: 8.221897
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3121204
• LogD (pH = 7.4): 3.2544637
• Log P: 3.3129795
• Molar Refractivity: 81.0242 cm^3
• Polarizability: 26.817724 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.399

Product Information

• Purity: 95%