5-chloro-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-2-nitrobenzamide

C17H15ClN6O4 — CID 121116030

IUPAC5-chloro-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-2-nitrobenzamide
SMILESCn1c(-c2ccccn2)nn(CCNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C17H15ClN6O4/c1-22-15(13-4-2-3-7-19-13)21-23(17(22)26)9-8-20-16(25)12-10-11(18)5-6-14(12)24(27)28/h2-7,10H,8-9H2,1H3,(H,20,25)
InChIKeyQCQMZWHFYQLAJS-UHFFFAOYSA-N
MW402.80 g/mol
LogP1.64
Rot. Bonds6

About 5-chloro-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-2-nitrobenzamide

5-chloro-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-2-nitrobenzamide (PubChem CID 121116030) has the molecular formula C17H15ClN6O4 and a molecular weight of 402.80 g/mol. Its IUPAC name is 5-chloro-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-2-nitrobenzamide
PubChem CID121116030
Molecular FormulaC17H15ClN6O4
Molecular Weight402.80 g/mol
Exact Mass402.08
IUPAC Name5-chloro-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-2-nitrobenzamide
SMILESCn1c(-c2ccccn2)nn(CCNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C17H15ClN6O4/c1-22-15(13-4-2-3-7-19-13)21-23(17(22)26)9-8-20-16(25)12-10-11(18)5-6-14(12)24(27)28/h2-7,10H,8-9H2,1H3,(H,20,25)
InChIKeyQCQMZWHFYQLAJS-UHFFFAOYSA-N
XLogP1.64
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.80
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-chloro-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-2-nitrobenzamide with MolForge

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Related Compounds

5-chloro-2-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide
CID 90614544
2-(2,4-dichlorophenoxy)-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]acetamide
CID 121116038
2-(2-chlorophenyl)-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]acetamide
CID 71793328
2-ethyl-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]butanamide
CID 121116005
N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]quinoxaline-6-carboxamide
CID 121116105
4-bromo-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]benzamide
CID 121116021
N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 71793314
1-(2-chlorophenyl)-3-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]urea
CID 121078301
N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 71793336
N-[2-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethylamino]-2-oxoethyl]benzamide
CID 121115984
N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-4-pyrrol-1-ylbenzamide
CID 71793304
5-chloro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
CID 60630197

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-2-nitrobenzamide (CID 121116030) is 5-chloro-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-2-nitrobenzamide is Cn1c(-c2ccccn2)nn(CCNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c1=O.
What is the InChIKey of 5-chloro-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-2-nitrobenzamide?
The InChIKey is QCQMZWHFYQLAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O4/c1-22-15(13-4-2-3-7-19-13)21-23(17(22)26)9-8-20-16(25)12-10-11(18)5-6-14(12)24(27)28/h2-7,10H,8-9H2,1H3,(H,20,25).
What are the key properties of 5-chloro-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-2-nitrobenzamide?
5-chloro-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-2-nitrobenzamide has a molecular weight of 402.80 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-2-nitrobenzamide is sourced from PubChem (CID 121116030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).