5-nitro-2-(2-oxo-2-piperidin-1-ylethyl)-1,2,4-triazole-3-carboxylic acid

C10H13N5O5 — CID 21247232

IUPAC5-nitro-2-(2-oxo-2-piperidin-1-ylethyl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1nc([N+](=O)[O-])nn1CC(=O)N1CCCCC1
InChIInChI=1S/C10H13N5O5/c16-7(13-4-2-1-3-5-13)6-14-8(9(17)18)11-10(12-14)15(19)20/h1-6H2,(H,17,18)
InChIKeyPAILNERJZULLTO-UHFFFAOYSA-N
MW283.24 g/mol
LogP-0.10
Rot. Bonds4

About 5-nitro-2-(2-oxo-2-piperidin-1-ylethyl)-1,2,4-triazole-3-carboxylic acid

5-nitro-2-(2-oxo-2-piperidin-1-ylethyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 21247232) has the molecular formula C10H13N5O5 and a molecular weight of 283.24 g/mol. Its IUPAC name is 5-nitro-2-(2-oxo-2-piperidin-1-ylethyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-nitro-2-(2-oxo-2-piperidin-1-ylethyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID21247232
Molecular FormulaC10H13N5O5
Molecular Weight283.24 g/mol
Exact Mass283.09
IUPAC Name5-nitro-2-(2-oxo-2-piperidin-1-ylethyl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1nc([N+](=O)[O-])nn1CC(=O)N1CCCCC1
InChIInChI=1S/C10H13N5O5/c16-7(13-4-2-1-3-5-13)6-14-8(9(17)18)11-10(12-14)15(19)20/h1-6H2,(H,17,18)
InChIKeyPAILNERJZULLTO-UHFFFAOYSA-N
XLogP-0.10
TPSA131.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
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

1-(azocan-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 40753587
4-nitro-1-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxylic acid
CID 107345809
2-(5-imidazol-1-yl-3-nitro-1,2,4-triazol-1-yl)-1-morpholin-4-ylethanone
CID 5297429
2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 9420895
2-(4-bromo-3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone
CID 47061719
2-methyl-5-nitro-1,2,4-triazole-3-carboxylic acid
CID 14806194
1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 17383712
2-[5-(1,3-benzodioxol-5-yloxy)-3-nitro-1,2,4-triazol-1-yl]-1-morpholin-4-ylethanone
CID 5301082
1-(azepan-1-yl)-2-nitroethanone
CID 108814389
2-nitro-1-piperidin-1-ylethanone
CID 12624440
1,3,7-trimethyl-8-[[2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazol-3-yl]sulfanyl]purine-2,6-dione
CID 5295355
2-(2-methyl-5-nitroimidazol-1-yl)-1-piperidin-1-ylethanone
CID 134052222

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(2-oxo-2-piperidin-1-ylethyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-nitro-2-(2-oxo-2-piperidin-1-ylethyl)-1,2,4-triazole-3-carboxylic acid (CID 21247232) is 5-nitro-2-(2-oxo-2-piperidin-1-ylethyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-nitro-2-(2-oxo-2-piperidin-1-ylethyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-nitro-2-(2-oxo-2-piperidin-1-ylethyl)-1,2,4-triazole-3-carboxylic acid is O=C(O)c1nc([N+](=O)[O-])nn1CC(=O)N1CCCCC1.
What is the InChIKey of 5-nitro-2-(2-oxo-2-piperidin-1-ylethyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is PAILNERJZULLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O5/c16-7(13-4-2-1-3-5-13)6-14-8(9(17)18)11-10(12-14)15(19)20/h1-6H2,(H,17,18).
What are the key properties of 5-nitro-2-(2-oxo-2-piperidin-1-ylethyl)-1,2,4-triazole-3-carboxylic acid?
5-nitro-2-(2-oxo-2-piperidin-1-ylethyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 283.24 g/mol, XLogP of -0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(2-oxo-2-piperidin-1-ylethyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 21247232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).