3-methyl-4-nitro-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide

C17H17N5O4 — CID 55864810

IUPAC3-methyl-4-nitro-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide
SMILESCc1cc(C(=O)NCCCn2nc3ccccn3c2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N5O4/c1-12-11-13(6-7-14(12)22(25)26)16(23)18-8-4-10-21-17(24)20-9-3-2-5-15(20)19-21/h2-3,5-7,9,11H,4,8,10H2,1H3,(H,18,23)
InChIKeyVHRWHFOJYHPTDS-UHFFFAOYSA-N
MW355.35 g/mol
LogP1.53
Rot. Bonds6

About 3-methyl-4-nitro-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide

3-methyl-4-nitro-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide (PubChem CID 55864810) has the molecular formula C17H17N5O4 and a molecular weight of 355.35 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide
PubChem CID55864810
Molecular FormulaC17H17N5O4
Molecular Weight355.35 g/mol
Exact Mass355.13
IUPAC Name3-methyl-4-nitro-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide
SMILESCc1cc(C(=O)NCCCn2nc3ccccn3c2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N5O4/c1-12-11-13(6-7-14(12)22(25)26)16(23)18-8-4-10-21-17(24)20-9-3-2-5-15(20)19-21/h2-3,5-7,9,11H,4,8,10H2,1H3,(H,18,23)
InChIKeyVHRWHFOJYHPTDS-UHFFFAOYSA-N
XLogP1.53
TPSA111.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 55863507
4-chloro-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55861983
4-acetyl-3,5-dimethyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1H-pyrrole-2-carboxamide
CID 55865695
2-(2-methylphenyl)sulfanyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]acetamide
CID 55865445
4-[ethyl(methyl)amino]-N-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]benzamide
CID 51094949
3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide
CID 55863880
N-[3-(diethylamino)propyl]-3-methyl-4-nitrobenzamide
CID 2163235
2-(3,4-dichlorophenyl)-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]acetamide
CID 60565783
N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 55861984
2-(5-oxohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62017705
1-[(2R)-butan-2-yl]-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
CID 94796607
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 78849558

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide?
The IUPAC name of 3-methyl-4-nitro-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide (CID 55864810) is 3-methyl-4-nitro-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide?
The canonical SMILES for 3-methyl-4-nitro-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide is Cc1cc(C(=O)NCCCn2nc3ccccn3c2=O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide?
The InChIKey is VHRWHFOJYHPTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4/c1-12-11-13(6-7-14(12)22(25)26)16(23)18-8-4-10-21-17(24)20-9-3-2-5-15(20)19-21/h2-3,5-7,9,11H,4,8,10H2,1H3,(H,18,23).
What are the key properties of 3-methyl-4-nitro-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide?
3-methyl-4-nitro-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide has a molecular weight of 355.35 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide is sourced from PubChem (CID 55864810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).