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

• ChemBase ID: 237610
• Molecular Formular: C13H18N4OS
• Molecular Mass: 278.37322
• Monoisotopic Mass: 278.12013222
• SMILES: n1(c(nnc1COc1ccc(C(C)(C)C)cc1)S)N
• Canonical SMILES: CC(c1ccc(cc1)OCc1nnc(n1N)S)(C)C
• InChI: InChI=1S/C13H18N4OS/c1-13(2,3)9-4-6-10(7-5-9)18-8-11-15-16-12(19)17(11)14/h4-7H,8,14H2,1-3H3,(H,16,19)
• InChIKey: SMZUXYWGELHKIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03197076
• PubChem SID: 164293520
• PubChem CID: 706869

CALCULATED PROPERTIES

• Acid pKa: 7.388597
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8858051
• LogD (pH = 7.4): 1.6008329
• Log P: 1.8912069
• Molar Refractivity: 81.6756 cm^3
• Polarizability: 29.862368 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.22

Product Information

• Purity: 95%