2-[3-nitro-5-(piperidine-1-carbonyl)-1,2,4-triazol-1-yl]-1-piperidin-1-ylethanone

C15H22N6O4 — CID 54490039

IUPAC2-[3-nitro-5-(piperidine-1-carbonyl)-1,2,4-triazol-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(Cn1nc([N+](=O)[O-])nc1C(=O)N1CCCCC1)N1CCCCC1
InChIInChI=1S/C15H22N6O4/c22-12(18-7-3-1-4-8-18)11-20-13(16-15(17-20)21(24)25)14(23)19-9-5-2-6-10-19/h1-11H2
InChIKeyXVAYTGUABOTAIC-UHFFFAOYSA-N
MW350.38 g/mol
LogP0.82
Rot. Bonds4

About 2-[3-nitro-5-(piperidine-1-carbonyl)-1,2,4-triazol-1-yl]-1-piperidin-1-ylethanone

2-[3-nitro-5-(piperidine-1-carbonyl)-1,2,4-triazol-1-yl]-1-piperidin-1-ylethanone (PubChem CID 54490039) has the molecular formula C15H22N6O4 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-[3-nitro-5-(piperidine-1-carbonyl)-1,2,4-triazol-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-nitro-5-(piperidine-1-carbonyl)-1,2,4-triazol-1-yl]-1-piperidin-1-ylethanone
PubChem CID54490039
Molecular FormulaC15H22N6O4
Molecular Weight350.38 g/mol
Exact Mass350.17
IUPAC Name2-[3-nitro-5-(piperidine-1-carbonyl)-1,2,4-triazol-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(Cn1nc([N+](=O)[O-])nc1C(=O)N1CCCCC1)N1CCCCC1
InChIInChI=1S/C15H22N6O4/c22-12(18-7-3-1-4-8-18)11-20-13(16-15(17-20)21(24)25)14(23)19-9-5-2-6-10-19/h1-11H2
InChIKeyXVAYTGUABOTAIC-UHFFFAOYSA-N
XLogP0.82
TPSA114.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 50.82
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-nitro-5-(piperidine-1-carbonyl)-1,2,4-triazol-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[3-nitro-5-(piperidine-1-carbonyl)-1,2,4-triazol-1-yl]-1-piperidin-1-ylethanone (CID 54490039) is 2-[3-nitro-5-(piperidine-1-carbonyl)-1,2,4-triazol-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[3-nitro-5-(piperidine-1-carbonyl)-1,2,4-triazol-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[3-nitro-5-(piperidine-1-carbonyl)-1,2,4-triazol-1-yl]-1-piperidin-1-ylethanone is O=C(Cn1nc([N+](=O)[O-])nc1C(=O)N1CCCCC1)N1CCCCC1.
What is the InChIKey of 2-[3-nitro-5-(piperidine-1-carbonyl)-1,2,4-triazol-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is XVAYTGUABOTAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O4/c22-12(18-7-3-1-4-8-18)11-20-13(16-15(17-20)21(24)25)14(23)19-9-5-2-6-10-19/h1-11H2.
What are the key properties of 2-[3-nitro-5-(piperidine-1-carbonyl)-1,2,4-triazol-1-yl]-1-piperidin-1-ylethanone?
2-[3-nitro-5-(piperidine-1-carbonyl)-1,2,4-triazol-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 350.38 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-nitro-5-(piperidine-1-carbonyl)-1,2,4-triazol-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 54490039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).