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

• ChemBase ID: 27865
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: n1(c(nnc1COc1ccccc1)S)C
• Canonical SMILES: Cn1c(COc2ccccc2)nnc1S
• InChI: InChI=1S/C10H11N3OS/c1-13-9(11-12-10(13)15)7-14-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,15)
• InChIKey: ILRFPLXLFVASAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02091588
• PubChem SID: 160991172
• PubChem CID: 772811

CALCULATED PROPERTIES

• Acid pKa: 7.6203685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5322475
• LogD (pH = 7.4): 1.3404398
• Log P: 1.5354257
• Molar Refractivity: 62.0116 cm^3
• Polarizability: 23.20659 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