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

• ChemBase ID: 249415
• Molecular Formular: C13H18N4OS
• Molecular Mass: 278.37322
• Monoisotopic Mass: 278.12013222
• SMILES: n1(c(nnc1COc1c(ccc(c1)C)C(C)C)S)N
• Canonical SMILES: Cc1ccc(c(c1)OCc1nnc(n1N)S)C(C)C
• InChI: InChI=1S/C13H18N4OS/c1-8(2)10-5-4-9(3)6-11(10)18-7-12-15-16-13(19)17(12)14/h4-6,8H,7,14H2,1-3H3,(H,16,19)
• InChIKey: KUGFDVVUIRTIRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655791
• PubChem SID: 164305325
• PubChem CID: 4962366

CALCULATED PROPERTIES

• Acid pKa: 7.759538
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1022527
• LogD (pH = 7.4): 1.9541847
• Log P: 2.104581
• Molar Refractivity: 82.2417 cm^3
• Polarizability: 29.788128 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): 2.92

Product Information

• Purity: 95%