3-(7-isocyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)piperidine-2,6-dione

C12H9N5O3 — CID 176640416

IUPAC3-(7-isocyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)piperidine-2,6-dione
SMILES[C-]#[N+]c1ccn2c(=O)n(C3CCC(=O)NC3=O)nc2c1
InChIInChI=1S/C12H9N5O3/c1-13-7-4-5-16-9(6-7)15-17(12(16)20)8-2-3-10(18)14-11(8)19/h4-6,8H,2-3H2,(H,14,18,19)
InChIKeyBTFKZPPXUSUGOW-UHFFFAOYSA-N
MW271.24 g/mol
LogP0.02
Rot. Bonds1

About 3-(7-isocyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)piperidine-2,6-dione

3-(7-isocyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)piperidine-2,6-dione (PubChem CID 176640416) has the molecular formula C12H9N5O3 and a molecular weight of 271.24 g/mol. Its IUPAC name is 3-(7-isocyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(7-isocyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)piperidine-2,6-dione
PubChem CID176640416
Molecular FormulaC12H9N5O3
Molecular Weight271.24 g/mol
Exact Mass271.07
IUPAC Name3-(7-isocyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)piperidine-2,6-dione
SMILES[C-]#[N+]c1ccn2c(=O)n(C3CCC(=O)NC3=O)nc2c1
InChIInChI=1S/C12H9N5O3/c1-13-7-4-5-16-9(6-7)15-17(12(16)20)8-2-3-10(18)14-11(8)19/h4-6,8H,2-3H2,(H,14,18,19)
InChIKeyBTFKZPPXUSUGOW-UHFFFAOYSA-N
XLogP0.02
TPSA89.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(7-isocyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)piperidine-2,6-dione?
The IUPAC name of 3-(7-isocyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)piperidine-2,6-dione (CID 176640416) is 3-(7-isocyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(7-isocyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(7-isocyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)piperidine-2,6-dione is [C-]#[N+]c1ccn2c(=O)n(C3CCC(=O)NC3=O)nc2c1.
What is the InChIKey of 3-(7-isocyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)piperidine-2,6-dione?
The InChIKey is BTFKZPPXUSUGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3/c1-13-7-4-5-16-9(6-7)15-17(12(16)20)8-2-3-10(18)14-11(8)19/h4-6,8H,2-3H2,(H,14,18,19).
What are the key properties of 3-(7-isocyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)piperidine-2,6-dione?
3-(7-isocyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)piperidine-2,6-dione has a molecular weight of 271.24 g/mol, XLogP of 0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-isocyano-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 176640416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).