4-amino-5-[4-(propan-2-yl)phenoxymethyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 249414
• Molecular Formular: C12H16N4OS
• Molecular Mass: 264.34664
• Monoisotopic Mass: 264.10448215
• SMILES: n1(c(nnc1COc1ccc(cc1)C(C)C)S)N
• Canonical SMILES: CC(c1ccc(cc1)OCc1nnc(n1N)S)C
• InChI: InChI=1S/C12H16N4OS/c1-8(2)9-3-5-10(6-4-9)17-7-11-14-15-12(18)16(11)13/h3-6,8H,7,13H2,1-2H3,(H,15,18)
• InChIKey: QOXUZCOOQWFHLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-[4-(propan-2-yl)phenoxymethyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-(4-isopropylphenoxymethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-amino-5-[(4-isopropylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD06655790
• PubChem SID: 164305324
• PubChem CID: 4962365

CALCULATED PROPERTIES

• Acid pKa: 7.3948655
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5858344
• LogD (pH = 7.4): 1.3037193
• Log P: 1.5911598
• Molar Refractivity: 77.2005 cm^3
• Polarizability: 28.02442 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.821

Product Information

• Purity: 95%