2,3,4-trifluoro-N-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzamide

C13H6F3N5O3 — CID 110455353

IUPAC2,3,4-trifluoro-N-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzamide
SMILESO=C(Nc1nc2c([N+](=O)[O-])cccn2n1)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H6F3N5O3/c14-7-4-3-6(9(15)10(7)16)12(22)18-13-17-11-8(21(23)24)2-1-5-20(11)19-13/h1-5H,(H,18,19,22)
InChIKeyCKBAHTZFOYKNLP-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.31
Rot. Bonds3

About 2,3,4-trifluoro-N-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzamide

2,3,4-trifluoro-N-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzamide (PubChem CID 110455353) has the molecular formula C13H6F3N5O3 and a molecular weight of 337.22 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzamide.

Molecular Properties

Compound Name2,3,4-trifluoro-N-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzamide
PubChem CID110455353
Molecular FormulaC13H6F3N5O3
Molecular Weight337.22 g/mol
Exact Mass337.04
IUPAC Name2,3,4-trifluoro-N-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzamide
SMILESO=C(Nc1nc2c([N+](=O)[O-])cccn2n1)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H6F3N5O3/c14-7-4-3-6(9(15)10(7)16)12(22)18-13-17-11-8(21(23)24)2-1-5-20(11)19-13/h1-5H,(H,18,19,22)
InChIKeyCKBAHTZFOYKNLP-UHFFFAOYSA-N
XLogP2.31
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)adamantane-1-carboxamide
CID 110455355
8-nitro-2-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 82566584
2-(2-fluorophenyl)-8-nitro-[1,2,4]triazolo[1,5-a]pyridine
CID 82566561
2-(5-bromo-2-fluorophenyl)-8-nitro-[1,2,4]triazolo[1,5-a]pyridine
CID 82566597
2,3,4-trifluoro-5-nitro-N-(2,3,4-trifluorophenyl)benzamide
CID 110317109
2-nitro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286696
N-[6-(2-cyanoanilino)pyridazin-3-yl]-2,3,4-trifluorobenzamide
CID 113051140
2,4-difluoro-N-(2-nitrophenyl)benzamide
CID 4779161
N-(2-fluorophenyl)-2-methyl-3-nitrobenzamide
CID 710979
8-nitro-2-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyridine
CID 82566551
5-amino-4-fluoro-N-(2-fluorophenyl)-2-nitrobenzamide
CID 62155395
8-nitro-2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 82566580

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzamide?
The IUPAC name of 2,3,4-trifluoro-N-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzamide (CID 110455353) is 2,3,4-trifluoro-N-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzamide.
What is the SMILES notation for 2,3,4-trifluoro-N-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzamide?
The canonical SMILES for 2,3,4-trifluoro-N-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzamide is O=C(Nc1nc2c([N+](=O)[O-])cccn2n1)c1ccc(F)c(F)c1F.
What is the InChIKey of 2,3,4-trifluoro-N-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzamide?
The InChIKey is CKBAHTZFOYKNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3N5O3/c14-7-4-3-6(9(15)10(7)16)12(22)18-13-17-11-8(21(23)24)2-1-5-20(11)19-13/h1-5H,(H,18,19,22).
What are the key properties of 2,3,4-trifluoro-N-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzamide?
2,3,4-trifluoro-N-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzamide has a molecular weight of 337.22 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-(8-nitro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzamide is sourced from PubChem (CID 110455353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).