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

• ChemBase ID: 71850
• Molecular Formular: C10H12N4OS
• Molecular Mass: 236.29348
• Monoisotopic Mass: 236.07318202
• SMILES: n1(c(nnc1COc1ccc(cc1)C)S)N
• Canonical SMILES: Cc1ccc(cc1)OCc1nnc(n1N)S
• InChI: InChI=1S/C10H12N4OS/c1-7-2-4-8(5-3-7)15-6-9-12-13-10(16)14(9)11/h2-5H,6,11H2,1H3,(H,13,16)
• InChIKey: HJKIXHOOIHRORL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103755
• PubChem CID: 1041207

CALCULATED PROPERTIES

• Acid pKa: 7.4075503
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.85439795
• LogD (pH = 7.4): 0.57800823
• Log P: 0.859572
• Molar Refractivity: 68.0509 cm^3
• Polarizability: 24.351727 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT