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

C22H17ClN6O4 — CID 134030666

IUPAC2-chloro-4-nitro-N-[2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]benzamide
SMILESCC(NC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nnc2ccccn12
InChIInChI=1S/C22H17ClN6O4/c1-13(20-27-26-19-8-4-5-11-28(19)20)24-22(31)16-6-2-3-7-18(16)25-21(30)15-10-9-14(29(32)33)12-17(15)23/h2-13H,1H3,(H,24,31)(H,25,30)
InChIKeyRGTBQAMSOBQTGV-UHFFFAOYSA-N
MW464.87 g/mol
LogP4.03
Rot. Bonds6

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

2-chloro-4-nitro-N-[2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]benzamide (PubChem CID 134030666) has the molecular formula C22H17ClN6O4 and a molecular weight of 464.87 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-[2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-[2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]benzamide
PubChem CID134030666
Molecular FormulaC22H17ClN6O4
Molecular Weight464.87 g/mol
Exact Mass464.10
IUPAC Name2-chloro-4-nitro-N-[2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]benzamide
SMILESCC(NC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nnc2ccccn12
InChIInChI=1S/C22H17ClN6O4/c1-13(20-27-26-19-8-4-5-11-28(19)20)24-22(31)16-6-2-3-7-18(16)25-21(30)15-10-9-14(29(32)33)12-17(15)23/h2-13H,1H3,(H,24,31)(H,25,30)
InChIKeyRGTBQAMSOBQTGV-UHFFFAOYSA-N
XLogP4.03
TPSA131.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.87
LogP ≤ 54.03
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-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
CID 29239510
2-chloro-4-nitro-N-[2-(1-thiophen-2-ylethylcarbamoyl)phenyl]benzamide
CID 112766127
N-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
2-chloro-4-nitro-N-[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl]benzamide
CID 55972675
2-chloro-4-nitro-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 8750879
2-chloro-4-nitro-N-[(1R)-1-pyridin-4-ylethyl]benzamide
CID 40585316
3-(4-chlorophenyl)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 30298139
2-chloro-4-nitro-N-[2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]benzamide
CID 37264034
N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]naphthalene-1-carboxamide
CID 47013032
2,6-dichloro-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridine-4-carboxamide
CID 7693263
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 43033394
1-(2-chloro-4-iodophenyl)-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 112825620

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-[2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]benzamide?
The IUPAC name of 2-chloro-4-nitro-N-[2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]benzamide (CID 134030666) is 2-chloro-4-nitro-N-[2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-[2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-[2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]benzamide is CC(NC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nnc2ccccn12.
What is the InChIKey of 2-chloro-4-nitro-N-[2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]benzamide?
The InChIKey is RGTBQAMSOBQTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6O4/c1-13(20-27-26-19-8-4-5-11-28(19)20)24-22(31)16-6-2-3-7-18(16)25-21(30)15-10-9-14(29(32)33)12-17(15)23/h2-13H,1H3,(H,24,31)(H,25,30).
What are the key properties of 2-chloro-4-nitro-N-[2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]benzamide?
2-chloro-4-nitro-N-[2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]benzamide has a molecular weight of 464.87 g/mol, XLogP of 4.03, 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-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]benzamide is sourced from PubChem (CID 134030666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).