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

C9H6F2N4O5 — CID 102644675

IUPAC5-(difluoromethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccc([N+](=O)[O-])o2)c1C(F)F
InChIInChI=1S/C9H6F2N4O5/c10-8(11)7-6(9(16)17)12-13-14(7)3-4-1-2-5(20-4)15(18)19/h1-2,8H,3H2,(H,16,17)
InChIKeySFWZWGVYARIDBT-UHFFFAOYSA-N
MW288.17 g/mol
LogP1.46
Rot. Bonds5

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

5-(difluoromethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid (PubChem CID 102644675) has the molecular formula C9H6F2N4O5 and a molecular weight of 288.17 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid
PubChem CID102644675
Molecular FormulaC9H6F2N4O5
Molecular Weight288.17 g/mol
Exact Mass288.03
IUPAC Name5-(difluoromethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccc([N+](=O)[O-])o2)c1C(F)F
InChIInChI=1S/C9H6F2N4O5/c10-8(11)7-6(9(16)17)12-13-14(7)3-4-1-2-5(20-4)15(18)19/h1-2,8H,3H2,(H,16,17)
InChIKeySFWZWGVYARIDBT-UHFFFAOYSA-N
XLogP1.46
TPSA124.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 51.46
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 5-(difluoromethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid (CID 102644675) is 5-(difluoromethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid is O=C(O)c1nnn(Cc2ccc([N+](=O)[O-])o2)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is SFWZWGVYARIDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2N4O5/c10-8(11)7-6(9(16)17)12-13-14(7)3-4-1-2-5(20-4)15(18)19/h1-2,8H,3H2,(H,16,17).
What are the key properties of 5-(difluoromethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid?
5-(difluoromethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 288.17 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 102644675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).