3-nitro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide

C18H12N6O4 — CID 135519734

IUPAC3-nitro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
SMILESO=C(Nc1cc(=O)[nH]c2nc(-c3ccccc3)nn12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H12N6O4/c25-15-10-14(19-17(26)12-7-4-8-13(9-12)24(27)28)23-18(20-15)21-16(22-23)11-5-2-1-3-6-11/h1-10H,(H,19,26)(H,20,21,22,25)
InChIKeyFYFNYKLADNDUPW-UHFFFAOYSA-N
MW376.33 g/mol
LogP2.25
Rot. Bonds4

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

3-nitro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide (PubChem CID 135519734) has the molecular formula C18H12N6O4 and a molecular weight of 376.33 g/mol. Its IUPAC name is 3-nitro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide.

Molecular Properties

Compound Name3-nitro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
PubChem CID135519734
Molecular FormulaC18H12N6O4
Molecular Weight376.33 g/mol
Exact Mass376.09
IUPAC Name3-nitro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
SMILESO=C(Nc1cc(=O)[nH]c2nc(-c3ccccc3)nn12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H12N6O4/c25-15-10-14(19-17(26)12-7-4-8-13(9-12)24(27)28)23-18(20-15)21-16(22-23)11-5-2-1-3-6-11/h1-10H,(H,19,26)(H,20,21,22,25)
InChIKeyFYFNYKLADNDUPW-UHFFFAOYSA-N
XLogP2.25
TPSA135.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 52.25
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

N-(2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-nitrobenzamide
CID 135520856
3-nitro-N-(5-oxo-2-thiophen-2-yl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
CID 135456334
3-bromo-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
CID 135400078
N-[2-(4-chlorophenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzamide
CID 135400147
4-tert-butyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
CID 135456277
N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide
CID 135870144
3-nitro-N-(2-phenylquinazolin-4-yl)benzamide
CID 155524329
N-[2-(4-methoxyphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylbenzamide
CID 135520756
N-(2,4-dioxo-1H-pyrimidin-6-yl)-3-nitrobenzamide
CID 2148521
N-[2-(furan-2-yl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-phenylquinoline-4-carboxamide
CID 135472206
N-(2-butyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
CID 135400104
N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-nitrobenzamide
CID 873566

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide?
The IUPAC name of 3-nitro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide (CID 135519734) is 3-nitro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide.
What is the SMILES notation for 3-nitro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide?
The canonical SMILES for 3-nitro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide is O=C(Nc1cc(=O)[nH]c2nc(-c3ccccc3)nn12)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide?
The InChIKey is FYFNYKLADNDUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6O4/c25-15-10-14(19-17(26)12-7-4-8-13(9-12)24(27)28)23-18(20-15)21-16(22-23)11-5-2-1-3-6-11/h1-10H,(H,19,26)(H,20,21,22,25).
What are the key properties of 3-nitro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide?
3-nitro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide has a molecular weight of 376.33 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide is sourced from PubChem (CID 135519734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).