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

• ChemBase ID: 250479
• Molecular Formular: C9H8Cl2N4OS
• Molecular Mass: 291.15702
• Monoisotopic Mass: 289.97958726
• SMILES: n1(c(nnc1COc1cc(ccc1Cl)Cl)S)N
• Canonical SMILES: Clc1ccc(c(c1)OCc1nnc(n1N)S)Cl
• InChI: InChI=1S/C9H8Cl2N4OS/c10-5-1-2-6(11)7(3-5)16-4-8-13-14-9(17)15(8)12/h1-3H,4,12H2,(H,14,17)
• InChIKey: DDLOOWFDQFIYOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07366411
• PubChem SID: 164306389
• PubChem CID: 7131144

CALCULATED PROPERTIES

• Acid pKa: 6.6832175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.527685
• LogD (pH = 7.4): 0.83864444
• Log P: 1.55424
• Molar Refractivity: 72.6193 cm^3
• Polarizability: 26.467312 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.779

Product Information

• Purity: 95%