4-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C16H13N5O2 — CID 2972795

IUPAC4-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1n[nH]c(-c2cccnc2)n1
InChIInChI=1S/C16H13N5O2/c22-14-11-8-3-4-9(6-8)12(11)15(23)21(14)16-18-13(19-20-16)10-2-1-5-17-7-10/h1-5,7-9,11-12H,6H2,(H,18,19,20)
InChIKeyXSXBBGJSUKCCMS-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.18
Rot. Bonds2

About 4-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 2972795) has the molecular formula C16H13N5O2 and a molecular weight of 307.31 g/mol. Its IUPAC name is 4-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID2972795
Molecular FormulaC16H13N5O2
Molecular Weight307.31 g/mol
Exact Mass307.11
IUPAC Name4-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1n[nH]c(-c2cccnc2)n1
InChIInChI=1S/C16H13N5O2/c22-14-11-8-3-4-9(6-8)12(11)15(23)21(14)16-18-13(19-20-16)10-2-1-5-17-7-10/h1-5,7-9,11-12H,6H2,(H,18,19,20)
InChIKeyXSXBBGJSUKCCMS-UHFFFAOYSA-N
XLogP1.18
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 2972795) is 4-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1c1n[nH]c(-c2cccnc2)n1.
What is the InChIKey of 4-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is XSXBBGJSUKCCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2/c22-14-11-8-3-4-9(6-8)12(11)15(23)21(14)16-18-13(19-20-16)10-2-1-5-17-7-10/h1-5,7-9,11-12H,6H2,(H,18,19,20).
What are the key properties of 4-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 307.31 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 2972795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).