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

• ChemBase ID: 27977
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: n1(c(nnc1COc1ccc(cc1)CC)S)C
• Canonical SMILES: CCc1ccc(cc1)OCc1nnc(n1C)S
• InChI: InChI=1S/C12H15N3OS/c1-3-9-4-6-10(7-5-9)16-8-11-13-14-12(17)15(11)2/h4-7H,3,8H2,1-2H3,(H,14,17)
• InChIKey: YHIVGGHVQQBYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 667435-97-4
• MDL Number: MFCD03900480
• PubChem SID: 160991284
• PubChem CID: 975928

CALCULATED PROPERTIES

• Acid pKa: 7.5581107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4897532
• LogD (pH = 7.4): 2.2754495
• Log P: 2.4934158
• Molar Refractivity: 71.6538 cm^3
• Polarizability: 26.807106 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false