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

• ChemBase ID: 233086
• Molecular Formular: C9H9FN4OS
• Molecular Mass: 240.2573632
• Monoisotopic Mass: 240.04811015
• SMILES: n1(c(nnc1COc1c(F)cccc1)S)N
• Canonical SMILES: Fc1ccccc1OCc1nnc(n1N)S
• InChI: InChI=1S/C9H9FN4OS/c10-6-3-1-2-4-7(6)15-5-8-12-13-9(16)14(8)11/h1-4H,5,11H2,(H,13,16)
• InChIKey: VHQLBLHUIVZNFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04635831
• PubChem SID: 164288996
• PubChem CID: 2452093

CALCULATED PROPERTIES

• Acid pKa: 7.008277
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.47605288
• LogD (pH = 7.4): -0.012418763
• Log P: 0.48885256
• Molar Refractivity: 63.2261 cm^3
• Polarizability: 22.33428 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.477

Product Information

• Purity: 95%