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

• ChemBase ID: 27962
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: n1(c(nnc1COc1cc(cc(c1)C)C)S)C
• Canonical SMILES: Cc1cc(OCc2nnc(n2C)S)cc(c1)C
• InChI: InChI=1S/C12H15N3OS/c1-8-4-9(2)6-10(5-8)16-7-11-13-14-12(17)15(11)3/h4-6H,7H2,1-3H3,(H,14,17)
• InChIKey: LQLFVZTUJLBZGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 667413-37-8
• MDL Number: MFCD04054602
• PubChem SID: 160991269
• PubChem CID: 3735254

CALCULATED PROPERTIES

• Acid pKa: 7.804973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5601802
• LogD (pH = 7.4): 2.4244971
• Log P: 2.5622685
• Molar Refractivity: 72.094 cm^3
• Polarizability: 26.732105 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false