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

• ChemBase ID: 27959
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: n1(c(nnc1COc1cc(c(cc1)C)C)S)C
• Canonical SMILES: Cc1ccc(cc1C)OCc1nnc(n1C)S
• InChI: InChI=1S/C12H15N3OS/c1-8-4-5-10(6-9(8)2)16-7-11-13-14-12(17)15(11)3/h4-6H,7H2,1-3H3,(H,14,17)
• InChIKey: WNCGIBVZZUUYNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 332860-97-6
• MDL Number: MFCD01204607
• PubChem SID: 160991266
• PubChem CID: 821210

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 7.659329
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.55936
• LogD (pH = 7.4): 2.3806942
• Log P: 2.5622685
• Molar Refractivity: 72.094 cm^3
• Polarizability: 26.73138 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false