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

• ChemBase ID: 250220
• Molecular Formular: C11H14N4OS
• Molecular Mass: 250.32006
• Monoisotopic Mass: 250.08883209
• SMILES: n1(c(nnc1COc1cc(cc(c1)C)C)S)N
• Canonical SMILES: Cc1cc(OCc2nnc(n2N)S)cc(c1)C
• InChI: InChI=1S/C11H14N4OS/c1-7-3-8(2)5-9(4-7)16-6-10-13-14-11(17)15(10)12/h3-5H,6,12H2,1-2H3,(H,14,17)
• InChIKey: HEHJTUUPTIFMMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07343839
• PubChem SID: 164306130
• PubChem CID: 7130815

CALCULATED PROPERTIES

• Acid pKa: 7.6510735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3700169
• LogD (pH = 7.4): 1.1886384
• Log P: 1.3729934
• Molar Refractivity: 73.0921 cm^3
• Polarizability: 26.113346 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.392

Product Information

• Purity: 95%