2-chloro-4-nitro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]benzamide

C21H15ClN6O4 — CID 29239510

IUPAC2-chloro-4-nitro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
SMILESO=C(Nc1ccccc1C(=O)NCc1nnc2ccccn12)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H15ClN6O4/c22-16-11-13(28(31)32)8-9-14(16)21(30)24-17-6-2-1-5-15(17)20(29)23-12-19-26-25-18-7-3-4-10-27(18)19/h1-11H,12H2,(H,23,29)(H,24,30)
InChIKeyVDRWXPHLHPNCNV-UHFFFAOYSA-N
MW450.84 g/mol
LogP3.47
Rot. Bonds6

About 2-chloro-4-nitro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]benzamide

2-chloro-4-nitro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]benzamide (PubChem CID 29239510) has the molecular formula C21H15ClN6O4 and a molecular weight of 450.84 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
PubChem CID29239510
Molecular FormulaC21H15ClN6O4
Molecular Weight450.84 g/mol
Exact Mass450.08
IUPAC Name2-chloro-4-nitro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
SMILESO=C(Nc1ccccc1C(=O)NCc1nnc2ccccn12)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H15ClN6O4/c22-16-11-13(28(31)32)8-9-14(16)21(30)24-17-6-2-1-5-15(17)20(29)23-12-19-26-25-18-7-3-4-10-27(18)19/h1-11H,12H2,(H,23,29)(H,24,30)
InChIKeyVDRWXPHLHPNCNV-UHFFFAOYSA-N
XLogP3.47
TPSA131.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.84
LogP ≤ 53.47
H-Bond Donors ≤ 52
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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Related Compounds

2-chloro-4-nitro-N-[2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]benzamide
CID 134030666
2-chloro-4-nitro-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 8750879
3-chloro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 66484521
N-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
2-chloro-4-nitro-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]benzamide
CID 24675881
2-chloro-4-nitro-N-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]benzamide
CID 36769210
2-chloro-N-[2-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-4-nitrobenzamide
CID 26549686
2-chloro-N-[2-[3-(N-methylanilino)propylcarbamoyl]phenyl]-4-nitrobenzamide
CID 29239514
1-[2-(difluoromethoxy)-5-nitrophenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 87010347
2-chloro-N-[(2-hydroxyphenyl)methyl]-4-nitrobenzamide
CID 115598875
2-fluoro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 9021173
2-chloro-N-[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-4-nitrobenzamide
CID 29239537

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]benzamide?
The IUPAC name of 2-chloro-4-nitro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]benzamide (CID 29239510) is 2-chloro-4-nitro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]benzamide is O=C(Nc1ccccc1C(=O)NCc1nnc2ccccn12)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-nitro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]benzamide?
The InChIKey is VDRWXPHLHPNCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6O4/c22-16-11-13(28(31)32)8-9-14(16)21(30)24-17-6-2-1-5-15(17)20(29)23-12-19-26-25-18-7-3-4-10-27(18)19/h1-11H,12H2,(H,23,29)(H,24,30).
What are the key properties of 2-chloro-4-nitro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]benzamide?
2-chloro-4-nitro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]benzamide has a molecular weight of 450.84 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 29239510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).