2-{5-[3-(trifluoromethyl)phenyl]-2H-1,2,3,4-tetrazol-2-yl}acetohydrazide

• ChemBase ID: 230595
• Molecular Formular: C10H9F3N6O
• Molecular Mass: 286.2132696
• Monoisotopic Mass: 286.0789936
• SMILES: n1n(nnc1c1cc(C(F)(F)F)ccc1)CC(=O)NN
• Canonical SMILES: NNC(=O)Cn1nnc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H9F3N6O/c11-10(12,13)7-3-1-2-6(4-7)9-16-18-19(17-9)5-8(20)15-14/h1-4H,5,14H2,(H,15,20)
• InChIKey: DSRNLSZIIMNWMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[3-(trifluoromethyl)phenyl]-2H-1,2,3,4-tetrazol-2-yl}acetohydrazide
• IUPAC Traditional name: 2-{5-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrazol-2-yl}acetohydrazide
• Synonyms: [5-(3-Trifluoromethyl-phenyl)-tetrazol-2-yl]-acetic acid hydrazide

Database IDs

• MDL Number: MFCD00097192
• PubChem SID: 164286505
• PubChem CID: 1241564

CALCULATED PROPERTIES

• Acid pKa: 10.906181
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6325356
• LogD (pH = 7.4): 1.635631
• Log P: 1.6358019
• Molar Refractivity: 87.0008 cm^3
• Polarizability: 23.301275 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.045

Product Information

• Purity: 95%