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

• ChemBase ID: 27956
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: n1(c(nnc1COc1ccc(cc1)C)S)C
• Canonical SMILES: Cc1ccc(cc1)OCc1nnc(n1C)S
• InChI: InChI=1S/C11H13N3OS/c1-8-3-5-9(6-4-8)15-7-10-12-13-11(16)14(10)2/h3-6H,7H2,1-2H3,(H,13,16)
• InChIKey: UJGSEVWOQOHWGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 309726-20-3
• MDL Number: MFCD01871997
• PubChem SID: 160991263
• PubChem CID: 777904

CALCULATED PROPERTIES

• Acid pKa: 7.564583
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0452383
• LogD (pH = 7.4): 1.8333597
• Log P: 2.048847
• Molar Refractivity: 67.0528 cm^3
• Polarizability: 24.968468 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