1,2,4-triazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13),11-pentaene-11-carboxamide

C11H10N4O — CID 90711444

IUPAC1,2,4-triazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13),11-pentaene-11-carboxamide
SMILESNC(=O)C1=CN2NC=Nc3cccc(c32)C1
InChIInChI=1S/C11H10N4O/c12-11(16)8-4-7-2-1-3-9-10(7)15(5-8)14-6-13-9/h1-3,5-6H,4H2,(H2,12,16)(H,13,14)
InChIKeyJAJVLJJLZUOQSM-UHFFFAOYSA-N
MW214.23 g/mol
LogP0.60
Rot. Bonds1

About 1,2,4-triazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13),11-pentaene-11-carboxamide

1,2,4-triazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13),11-pentaene-11-carboxamide (PubChem CID 90711444) has the molecular formula C11H10N4O and a molecular weight of 214.23 g/mol. Its IUPAC name is 1,2,4-triazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13),11-pentaene-11-carboxamide.

Molecular Properties

Compound Name1,2,4-triazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13),11-pentaene-11-carboxamide
PubChem CID90711444
Molecular FormulaC11H10N4O
Molecular Weight214.23 g/mol
Exact Mass214.09
IUPAC Name1,2,4-triazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13),11-pentaene-11-carboxamide
SMILESNC(=O)C1=CN2NC=Nc3cccc(c32)C1
InChIInChI=1S/C11H10N4O/c12-11(16)8-4-7-2-1-3-9-10(7)15(5-8)14-6-13-9/h1-3,5-6H,4H2,(H2,12,16)(H,13,14)
InChIKeyJAJVLJJLZUOQSM-UHFFFAOYSA-N
XLogP0.60
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2,4-triazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13),11-pentaene-11-carboxamide?
The IUPAC name of 1,2,4-triazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13),11-pentaene-11-carboxamide (CID 90711444) is 1,2,4-triazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13),11-pentaene-11-carboxamide.
What is the SMILES notation for 1,2,4-triazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13),11-pentaene-11-carboxamide?
The canonical SMILES for 1,2,4-triazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13),11-pentaene-11-carboxamide is NC(=O)C1=CN2NC=Nc3cccc(c32)C1.
What is the InChIKey of 1,2,4-triazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13),11-pentaene-11-carboxamide?
The InChIKey is JAJVLJJLZUOQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O/c12-11(16)8-4-7-2-1-3-9-10(7)15(5-8)14-6-13-9/h1-3,5-6H,4H2,(H2,12,16)(H,13,14).
What are the key properties of 1,2,4-triazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13),11-pentaene-11-carboxamide?
1,2,4-triazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13),11-pentaene-11-carboxamide has a molecular weight of 214.23 g/mol, XLogP of 0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-triazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13),11-pentaene-11-carboxamide is sourced from PubChem (CID 90711444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).