5-ethyl-1-(2-fluoro-5-nitrophenyl)triazole-4-carboxylic acid

C11H9FN4O4 — CID 43381065

IUPAC5-ethyl-1-(2-fluoro-5-nitrophenyl)triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1-c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H9FN4O4/c1-2-8-10(11(17)18)13-14-15(8)9-5-6(16(19)20)3-4-7(9)12/h3-5H,2H2,1H3,(H,17,18)
InChIKeyMVHGKSNURWNOLH-UHFFFAOYSA-N
MW280.21 g/mol
LogP1.58
Rot. Bonds4

About 5-ethyl-1-(2-fluoro-5-nitrophenyl)triazole-4-carboxylic acid

5-ethyl-1-(2-fluoro-5-nitrophenyl)triazole-4-carboxylic acid (PubChem CID 43381065) has the molecular formula C11H9FN4O4 and a molecular weight of 280.21 g/mol. Its IUPAC name is 5-ethyl-1-(2-fluoro-5-nitrophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-(2-fluoro-5-nitrophenyl)triazole-4-carboxylic acid
PubChem CID43381065
Molecular FormulaC11H9FN4O4
Molecular Weight280.21 g/mol
Exact Mass280.06
IUPAC Name5-ethyl-1-(2-fluoro-5-nitrophenyl)triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1-c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H9FN4O4/c1-2-8-10(11(17)18)13-14-15(8)9-5-6(16(19)20)3-4-7(9)12/h3-5H,2H2,1H3,(H,17,18)
InChIKeyMVHGKSNURWNOLH-UHFFFAOYSA-N
XLogP1.58
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 51.58
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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Related Compounds

5-ethyl-1-(2-methoxy-5-nitrophenyl)triazole-4-carboxylic acid
CID 43381116
1-(2,3-difluorophenyl)-5-ethyltriazole-4-carboxylic acid
CID 61074868
5-ethyl-1-(2-fluoro-4-nitrophenyl)triazol-4-amine
CID 79508837
5-ethyl-1-(4-fluoro-2-iodophenyl)triazole-4-carboxylic acid
CID 79766165
5-ethyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
CID 43381113
1-(5-chloro-2-nitrophenyl)-5-propyltriazole-4-carboxylic acid
CID 43381081
5-ethyl-1-(3-fluoro-4-methylphenyl)triazole-4-carboxylic acid
CID 43142098
5-ethyl-1-(2-hydroxyphenyl)triazole-4-carboxylic acid
CID 105492249
5-ethyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carboxylic acid
CID 82200978
5-ethyl-1-(2-methyl-5-nitrophenyl)triazol-4-amine
CID 79507650
5-butyl-1-(3-nitrophenyl)triazole-4-carboxylic acid
CID 82201056
5-ethyl-1-(2-methoxy-5-nitrophenyl)triazol-4-amine
CID 79508505

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-(2-fluoro-5-nitrophenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-(2-fluoro-5-nitrophenyl)triazole-4-carboxylic acid (CID 43381065) is 5-ethyl-1-(2-fluoro-5-nitrophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-(2-fluoro-5-nitrophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-(2-fluoro-5-nitrophenyl)triazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1-c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 5-ethyl-1-(2-fluoro-5-nitrophenyl)triazole-4-carboxylic acid?
The InChIKey is MVHGKSNURWNOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4O4/c1-2-8-10(11(17)18)13-14-15(8)9-5-6(16(19)20)3-4-7(9)12/h3-5H,2H2,1H3,(H,17,18).
What are the key properties of 5-ethyl-1-(2-fluoro-5-nitrophenyl)triazole-4-carboxylic acid?
5-ethyl-1-(2-fluoro-5-nitrophenyl)triazole-4-carboxylic acid has a molecular weight of 280.21 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-(2-fluoro-5-nitrophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 43381065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).