N-(2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-nitrobenzamide

C13H10N6O4 — CID 135520856

IUPACN-(2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-nitrobenzamide
SMILESCc1nc2[nH]c(=O)cc(NC(=O)c3cccc([N+](=O)[O-])c3)n2n1
InChIInChI=1S/C13H10N6O4/c1-7-14-13-16-11(20)6-10(18(13)17-7)15-12(21)8-3-2-4-9(5-8)19(22)23/h2-6H,1H3,(H,15,21)(H,14,16,17,20)
InChIKeyQAXIGTOTUNRQHK-UHFFFAOYSA-N
MW314.26 g/mol
LogP0.89
Rot. Bonds3

About N-(2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-nitrobenzamide

N-(2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-nitrobenzamide (PubChem CID 135520856) has the molecular formula C13H10N6O4 and a molecular weight of 314.26 g/mol. Its IUPAC name is N-(2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-nitrobenzamide
PubChem CID135520856
Molecular FormulaC13H10N6O4
Molecular Weight314.26 g/mol
Exact Mass314.08
IUPAC NameN-(2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-nitrobenzamide
SMILESCc1nc2[nH]c(=O)cc(NC(=O)c3cccc([N+](=O)[O-])c3)n2n1
InChIInChI=1S/C13H10N6O4/c1-7-14-13-16-11(20)6-10(18(13)17-7)15-12(21)8-3-2-4-9(5-8)19(22)23/h2-6H,1H3,(H,15,21)(H,14,16,17,20)
InChIKeyQAXIGTOTUNRQHK-UHFFFAOYSA-N
XLogP0.89
TPSA135.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 50.89
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

3-nitro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
CID 135519734
3-nitro-N-(5-oxo-2-thiophen-2-yl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
CID 135456334
N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide
CID 135870144
N-(2-ethyl-5-methylpyrazol-3-yl)-3-nitrobenzamide
CID 45284644
N-(2,4-dioxo-1H-pyrimidin-6-yl)-3-nitrobenzamide
CID 2148521
3-bromo-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
CID 135400078
N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-nitrobenzamide
CID 873566
N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide
CID 135551869
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
N-[2-(4-chlorophenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzamide
CID 135400147
N-[2-(2-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyridine-4-carboxamide
CID 135399414
N-(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)-3-nitrobenzamide
CID 102222192

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-nitrobenzamide?
The IUPAC name of N-(2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-nitrobenzamide (CID 135520856) is N-(2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-nitrobenzamide?
The canonical SMILES for N-(2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-nitrobenzamide is Cc1nc2[nH]c(=O)cc(NC(=O)c3cccc([N+](=O)[O-])c3)n2n1.
What is the InChIKey of N-(2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-nitrobenzamide?
The InChIKey is QAXIGTOTUNRQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6O4/c1-7-14-13-16-11(20)6-10(18(13)17-7)15-12(21)8-3-2-4-9(5-8)19(22)23/h2-6H,1H3,(H,15,21)(H,14,16,17,20).
What are the key properties of N-(2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-nitrobenzamide?
N-(2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-nitrobenzamide has a molecular weight of 314.26 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-nitrobenzamide is sourced from PubChem (CID 135520856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).