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

• ChemBase ID: 233409
• Molecular Formular: C10H12N4O2S
• Molecular Mass: 252.29288
• Monoisotopic Mass: 252.06809664
• SMILES: n1(c(nnc1COc1ccc(cc1)OC)S)N
• Canonical SMILES: COc1ccc(cc1)OCc1nnc(n1N)S
• InChI: InChI=1S/C10H12N4O2S/c1-15-7-2-4-8(5-3-7)16-6-9-12-13-10(17)14(9)11/h2-5H,6,11H2,1H3,(H,13,17)
• InChIKey: KJLSUWJYBZBVIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01416483
• PubChem SID: 164289319
• PubChem CID: 2374148

CALCULATED PROPERTIES

• Acid pKa: 7.212262
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.18041652
• LogD (pH = 7.4): -0.1921064
• Log P: 0.18847935
• Molar Refractivity: 69.4729 cm^3
• Polarizability: 25.132223 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.483

Product Information

• Purity: 95%