5-ethyl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one

C13H17N3O — CID 104621296

IUPAC5-ethyl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one
SMILESCCc1cc2nc3c(c(=O)n2[nH]1)CCCCC3
InChIInChI=1S/C13H17N3O/c1-2-9-8-12-14-11-7-5-3-4-6-10(11)13(17)16(12)15-9/h8,15H,2-7H2,1H3
InChIKeyBJPNULMTZMAIOT-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.85
Rot. Bonds1

About 5-ethyl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one

5-ethyl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one (PubChem CID 104621296) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 5-ethyl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-ethyl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one
PubChem CID104621296
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name5-ethyl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one
SMILESCCc1cc2nc3c(c(=O)n2[nH]1)CCCCC3
InChIInChI=1S/C13H17N3O/c1-2-9-8-12-14-11-7-5-3-4-6-10(11)13(17)16(12)15-9/h8,15H,2-7H2,1H3
InChIKeyBJPNULMTZMAIOT-UHFFFAOYSA-N
XLogP1.85
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one?
The IUPAC name of 5-ethyl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one (CID 104621296) is 5-ethyl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-ethyl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-ethyl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one is CCc1cc2nc3c(c(=O)n2[nH]1)CCCCC3.
What is the InChIKey of 5-ethyl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one?
The InChIKey is BJPNULMTZMAIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-2-9-8-12-14-11-7-5-3-4-6-10(11)13(17)16(12)15-9/h8,15H,2-7H2,1H3.
What are the key properties of 5-ethyl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one?
5-ethyl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one has a molecular weight of 231.30 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one is sourced from PubChem (CID 104621296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).