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

• ChemBase ID: 71849
• Molecular Formular: C9H9ClN4OS
• Molecular Mass: 256.71196
• Monoisotopic Mass: 256.01855961
• SMILES: n1(c(nnc1COc1ccc(cc1)Cl)S)N
• Canonical SMILES: Clc1ccc(cc1)OCc1nnc(n1N)S
• InChI: InChI=1S/C9H9ClN4OS/c10-6-1-3-7(4-2-6)15-5-8-12-13-9(16)14(8)11/h1-4H,5,11H2,(H,13,16)
• InChIKey: VKXMIAZOMPVHIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4413-43-8
• MDL Number: MFCD00128286
• PubChem SID: 162037207
• PubChem CID: 2546244

CALCULATED PROPERTIES

• Acid pKa: 7.008893
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.93741345
• LogD (pH = 7.4): 0.44931015
• Log P: 0.9501953
• Molar Refractivity: 67.8145 cm^3
• Polarizability: 24.501802 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.247

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%