5-methyl-4-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 283624
• Molecular Formular: C8H7N5O5
• Molecular Mass: 253.17168
• Monoisotopic Mass: 253.04471835
• SMILES: c1(ncn(n1)Cc1c(noc1C)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: Cc1onc(c1Cn1cnc(n1)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C8H7N5O5/c1-4-5(6(7(14)15)11-18-4)2-12-3-9-8(10-12)13(16)17/h3H,2H2,1H3,(H,14,15)
• InChIKey: HKSLPCPZCRYHCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-methyl-4-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD06805611
• PubChem SID: 180669155
• PubChem CID: 19623196

CALCULATED PROPERTIES

• Acid pKa: 3.6765802
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.1560622
• LogD (pH = 7.4): -2.6493883
• Log P: 0.6653695
• Molar Refractivity: 69.4947 cm^3
• Polarizability: 20.071314 Å^3
• Polar Surface Area: 139.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.817

Product Information

• Purity: 95%