4-cyclohexyl-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C18H20N8O — CID 66504901

IUPAC4-cyclohexyl-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nc(-n2ccc3c(cnc4nc(C5CCCCC5)nn43)c2=O)n[nH]1
InChIInChI=1S/C18H20N8O/c1-2-14-20-18(23-22-14)25-9-8-13-12(16(25)27)10-19-17-21-15(24-26(13)17)11-6-4-3-5-7-11/h8-11H,2-7H2,1H3,(H,20,22,23)
InChIKeyJRSXYGVEBUEFLO-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.16
Rot. Bonds3

About 4-cyclohexyl-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

4-cyclohexyl-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66504901) has the molecular formula C18H20N8O and a molecular weight of 364.41 g/mol. Its IUPAC name is 4-cyclohexyl-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name4-cyclohexyl-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66504901
Molecular FormulaC18H20N8O
Molecular Weight364.41 g/mol
Exact Mass364.18
IUPAC Name4-cyclohexyl-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nc(-n2ccc3c(cnc4nc(C5CCCCC5)nn43)c2=O)n[nH]1
InChIInChI=1S/C18H20N8O/c1-2-14-20-18(23-22-14)25-9-8-13-12(16(25)27)10-19-17-21-15(24-26(13)17)11-6-4-3-5-7-11/h8-11H,2-7H2,1H3,(H,20,22,23)
InChIKeyJRSXYGVEBUEFLO-UHFFFAOYSA-N
XLogP2.16
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-cyclohexyl-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 4-cyclohexyl-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66504901) is 4-cyclohexyl-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 4-cyclohexyl-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 4-cyclohexyl-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CCc1nc(-n2ccc3c(cnc4nc(C5CCCCC5)nn43)c2=O)n[nH]1.
What is the InChIKey of 4-cyclohexyl-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is JRSXYGVEBUEFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O/c1-2-14-20-18(23-22-14)25-9-8-13-12(16(25)27)10-19-17-21-15(24-26(13)17)11-6-4-3-5-7-11/h8-11H,2-7H2,1H3,(H,20,22,23).
What are the key properties of 4-cyclohexyl-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-cyclohexyl-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 364.41 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66504901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).