2-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C13H10N4O3 — CID 115579355

IUPAC2-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(Cc2ccccc2[N+](=O)[O-])nc2ccccn12
InChIInChI=1S/C13H10N4O3/c18-13-15-8-4-3-7-12(15)14-16(13)9-10-5-1-2-6-11(10)17(19)20/h1-8H,9H2
InChIKeyHAEXDGQPWWJNLM-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.45
Rot. Bonds3

About 2-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 115579355) has the molecular formula C13H10N4O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 2-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID115579355
Molecular FormulaC13H10N4O3
Molecular Weight270.25 g/mol
Exact Mass270.08
IUPAC Name2-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(Cc2ccccc2[N+](=O)[O-])nc2ccccn12
InChIInChI=1S/C13H10N4O3/c18-13-15-8-4-3-7-12(15)14-16(13)9-10-5-1-2-6-11(10)17(19)20/h1-8H,9H2
InChIKeyHAEXDGQPWWJNLM-UHFFFAOYSA-N
XLogP1.45
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 115579366
2-[(3-fluoro-5-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 116618672
2-fluoro-3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzonitrile
CID 103912270
2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzohydrazide
CID 63577897
2-[[2-(aminomethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62893991
2-[(3-chloro-4-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 116618625
2-[(4-ethylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 115633546
ethane;2-ethyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 177158440
2-(2-ethylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 116618637
3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 727587
2-[(2-bromo-5-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 65325876
2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]indolizine-1-carbonitrile
CID 154773595

Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 115579355) is 2-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(Cc2ccccc2[N+](=O)[O-])nc2ccccn12.
What is the InChIKey of 2-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is HAEXDGQPWWJNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3/c18-13-15-8-4-3-7-12(15)14-16(13)9-10-5-1-2-6-11(10)17(19)20/h1-8H,9H2.
What are the key properties of 2-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 270.25 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 115579355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).