2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanoic acid

C5H4F2N4O4 — CID 23051824

IUPAC2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanoic acid
SMILESO=C(O)C(F)(F)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C5H4F2N4O4/c6-5(7,3(12)13)1-10-2-8-4(9-10)11(14)15/h2H,1H2,(H,12,13)
InChIKeyBIOBWHGZBHAIJM-UHFFFAOYSA-N
MW222.11 g/mol
LogP-0.09
Rot. Bonds4

About 2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanoic acid

2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanoic acid (PubChem CID 23051824) has the molecular formula C5H4F2N4O4 and a molecular weight of 222.11 g/mol. Its IUPAC name is 2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanoic acid
PubChem CID23051824
Molecular FormulaC5H4F2N4O4
Molecular Weight222.11 g/mol
Exact Mass222.02
IUPAC Name2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanoic acid
SMILESO=C(O)C(F)(F)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C5H4F2N4O4/c6-5(7,3(12)13)1-10-2-8-4(9-10)11(14)15/h2H,1H2,(H,12,13)
InChIKeyBIOBWHGZBHAIJM-UHFFFAOYSA-N
XLogP-0.09
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.11
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanoic acid?
The IUPAC name of 2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanoic acid (CID 23051824) is 2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanoic acid?
The canonical SMILES for 2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanoic acid is O=C(O)C(F)(F)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of 2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanoic acid?
The InChIKey is BIOBWHGZBHAIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F2N4O4/c6-5(7,3(12)13)1-10-2-8-4(9-10)11(14)15/h2H,1H2,(H,12,13).
What are the key properties of 2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanoic acid?
2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanoic acid has a molecular weight of 222.11 g/mol, XLogP of -0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanoic acid is sourced from PubChem (CID 23051824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).