1-[(5-nitrofuran-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

C9H5F3N4O5 — CID 102642833

IUPAC1-[(5-nitrofuran-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccc([N+](=O)[O-])o2)c1C(F)(F)F
InChIInChI=1S/C9H5F3N4O5/c10-9(11,12)7-6(8(17)18)13-14-15(7)3-4-1-2-5(21-4)16(19)20/h1-2H,3H2,(H,17,18)
InChIKeyBTIAONUIVZTYLX-UHFFFAOYSA-N
MW306.16 g/mol
LogP1.54
Rot. Bonds4

About 1-[(5-nitrofuran-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

1-[(5-nitrofuran-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 102642833) has the molecular formula C9H5F3N4O5 and a molecular weight of 306.16 g/mol. Its IUPAC name is 1-[(5-nitrofuran-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-nitrofuran-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID102642833
Molecular FormulaC9H5F3N4O5
Molecular Weight306.16 g/mol
Exact Mass306.02
IUPAC Name1-[(5-nitrofuran-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccc([N+](=O)[O-])o2)c1C(F)(F)F
InChIInChI=1S/C9H5F3N4O5/c10-9(11,12)7-6(8(17)18)13-14-15(7)3-4-1-2-5(21-4)16(19)20/h1-2H,3H2,(H,17,18)
InChIKeyBTIAONUIVZTYLX-UHFFFAOYSA-N
XLogP1.54
TPSA124.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-[(5-nitrofuran-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(5-nitrofuran-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 102642833) is 1-[(5-nitrofuran-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-nitrofuran-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-nitrofuran-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(Cc2ccc([N+](=O)[O-])o2)c1C(F)(F)F.
What is the InChIKey of 1-[(5-nitrofuran-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is BTIAONUIVZTYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N4O5/c10-9(11,12)7-6(8(17)18)13-14-15(7)3-4-1-2-5(21-4)16(19)20/h1-2H,3H2,(H,17,18).
What are the key properties of 1-[(5-nitrofuran-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-[(5-nitrofuran-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 306.16 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-nitrofuran-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).