2-(3-nitro-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone

C9H13N5O3 — CID 815414

IUPAC2-(3-nitro-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N1CCCCC1
InChIInChI=1S/C9H13N5O3/c15-8(12-4-2-1-3-5-12)6-13-7-10-9(11-13)14(16)17/h7H,1-6H2
InChIKeyFSGULPGIJPQUTO-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.20
Rot. Bonds3

About 2-(3-nitro-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone

2-(3-nitro-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone (PubChem CID 815414) has the molecular formula C9H13N5O3 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-(3-nitro-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(3-nitro-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone
PubChem CID815414
Molecular FormulaC9H13N5O3
Molecular Weight239.23 g/mol
Exact Mass239.10
IUPAC Name2-(3-nitro-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N1CCCCC1
InChIInChI=1S/C9H13N5O3/c15-8(12-4-2-1-3-5-12)6-13-7-10-9(11-13)14(16)17/h7H,1-6H2
InChIKeyFSGULPGIJPQUTO-UHFFFAOYSA-N
XLogP0.20
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.20
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone?
The IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone (CID 815414) is 2-(3-nitro-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(3-nitro-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(3-nitro-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone is O=C(Cn1cnc([N+](=O)[O-])n1)N1CCCCC1.
What is the InChIKey of 2-(3-nitro-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone?
The InChIKey is FSGULPGIJPQUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3/c15-8(12-4-2-1-3-5-12)6-13-7-10-9(11-13)14(16)17/h7H,1-6H2.
What are the key properties of 2-(3-nitro-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone?
2-(3-nitro-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone has a molecular weight of 239.23 g/mol, XLogP of 0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone is sourced from PubChem (CID 815414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).