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

• ChemBase ID: 249416
• Molecular Formular: C11H14N4OS
• Molecular Mass: 250.32006
• Monoisotopic Mass: 250.08883209
• SMILES: n1(c(nnc1COc1c(cc(cc1)C)C)S)N
• Canonical SMILES: Cc1ccc(c(c1)C)OCc1nnc(n1N)S
• InChI: InChI=1S/C11H14N4OS/c1-7-3-4-9(8(2)5-7)16-6-10-13-14-11(17)15(10)12/h3-5H,6,12H2,1-2H3,(H,14,17)
• InChIKey: CKKNRSAFAAAFSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 117480-89-4
• MDL Number: MFCD06655792
• PubChem SID: 164305326
• PubChem CID: 4962367

CALCULATED PROPERTIES

• Acid pKa: 7.5132966
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3689244
• LogD (pH = 7.4): 1.1372881
• Log P: 1.3729934
• Molar Refractivity: 73.0921 cm^3
• Polarizability: 26.113537 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.392

Product Information

• Purity: 95%