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

• ChemBase ID: 232607
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: [nH]1c(nnc1COc1c(ccc(c1)C)C)S
• Canonical SMILES: Cc1ccc(c(c1)OCc1nnc([nH]1)S)C
• InChI: InChI=1S/C11H13N3OS/c1-7-3-4-8(2)9(5-7)15-6-10-12-11(16)14-13-10/h3-5H,6H2,1-2H3,(H2,12,13,14,16)
• InChIKey: DILNEKSYUKIWGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,5-dimethylphenoxymethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2,5-dimethylphenoxymethyl)-4H-1,2,4-triazole-3-thiol
• Synonyms: 5-[(2,5-dimethylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD04618141
• PubChem SID: 164288517
• PubChem CID: 3854887

CALCULATED PROPERTIES

• Acid pKa: 7.5770483
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3351562
• LogD (pH = 7.4): 2.0639677
• Log P: 2.3385923
• Molar Refractivity: 67.1973 cm^3
• Polarizability: 24.972849 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.42

Product Information

• Purity: 95%