3,3,3-trifluoro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]propanoic acid

C6H5F3N4O4 — CID 80997173

IUPAC3,3,3-trifluoro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]propanoic acid
SMILESO=C(O)C(Cn1cnc([N+](=O)[O-])n1)C(F)(F)F
InChIInChI=1S/C6H5F3N4O4/c7-6(8,9)3(4(14)15)1-12-2-10-5(11-12)13(16)17/h2-3H,1H2,(H,14,15)
InChIKeyXMQNGOFPSBUOFN-UHFFFAOYSA-N
MW254.12 g/mol
LogP0.45
Rot. Bonds4

About 3,3,3-trifluoro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]propanoic acid

3,3,3-trifluoro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]propanoic acid (PubChem CID 80997173) has the molecular formula C6H5F3N4O4 and a molecular weight of 254.12 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]propanoic acid
PubChem CID80997173
Molecular FormulaC6H5F3N4O4
Molecular Weight254.12 g/mol
Exact Mass254.03
IUPAC Name3,3,3-trifluoro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]propanoic acid
SMILESO=C(O)C(Cn1cnc([N+](=O)[O-])n1)C(F)(F)F
InChIInChI=1S/C6H5F3N4O4/c7-6(8,9)3(4(14)15)1-12-2-10-5(11-12)13(16)17/h2-3H,1H2,(H,14,15)
InChIKeyXMQNGOFPSBUOFN-UHFFFAOYSA-N
XLogP0.45
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.12
LogP ≤ 50.45
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 3,3,3-trifluoro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]propanoic acid (CID 80997173) is 3,3,3-trifluoro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]propanoic acid is O=C(O)C(Cn1cnc([N+](=O)[O-])n1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]propanoic acid?
The InChIKey is XMQNGOFPSBUOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N4O4/c7-6(8,9)3(4(14)15)1-12-2-10-5(11-12)13(16)17/h2-3H,1H2,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]propanoic acid?
3,3,3-trifluoro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]propanoic acid has a molecular weight of 254.12 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]propanoic acid is sourced from PubChem (CID 80997173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).