2-ethyl-6,11-dihydro-5H-[1,2,4]triazolo[4,3-c][3]benzazepin-3-one

C13H15N3O — CID 13066769

IUPAC2-ethyl-6,11-dihydro-5H-[1,2,4]triazolo[4,3-c][3]benzazepin-3-one
SMILESCCn1nc2n(c1=O)CCc1ccccc1C2
InChIInChI=1S/C13H15N3O/c1-2-16-13(17)15-8-7-10-5-3-4-6-11(10)9-12(15)14-16/h3-6H,2,7-9H2,1H3
InChIKeyGPRLCAFTNAULNY-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.21
Rot. Bonds1

About 2-ethyl-6,11-dihydro-5H-[1,2,4]triazolo[4,3-c][3]benzazepin-3-one

2-ethyl-6,11-dihydro-5H-[1,2,4]triazolo[4,3-c][3]benzazepin-3-one (PubChem CID 13066769) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-ethyl-6,11-dihydro-5H-[1,2,4]triazolo[4,3-c][3]benzazepin-3-one.

Molecular Properties

Compound Name2-ethyl-6,11-dihydro-5H-[1,2,4]triazolo[4,3-c][3]benzazepin-3-one
PubChem CID13066769
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name2-ethyl-6,11-dihydro-5H-[1,2,4]triazolo[4,3-c][3]benzazepin-3-one
SMILESCCn1nc2n(c1=O)CCc1ccccc1C2
InChIInChI=1S/C13H15N3O/c1-2-16-13(17)15-8-7-10-5-3-4-6-11(10)9-12(15)14-16/h3-6H,2,7-9H2,1H3
InChIKeyGPRLCAFTNAULNY-UHFFFAOYSA-N
XLogP1.21
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6,11-dihydro-5H-[1,2,4]triazolo[4,3-c][3]benzazepin-3-one?
The IUPAC name of 2-ethyl-6,11-dihydro-5H-[1,2,4]triazolo[4,3-c][3]benzazepin-3-one (CID 13066769) is 2-ethyl-6,11-dihydro-5H-[1,2,4]triazolo[4,3-c][3]benzazepin-3-one.
What is the SMILES notation for 2-ethyl-6,11-dihydro-5H-[1,2,4]triazolo[4,3-c][3]benzazepin-3-one?
The canonical SMILES for 2-ethyl-6,11-dihydro-5H-[1,2,4]triazolo[4,3-c][3]benzazepin-3-one is CCn1nc2n(c1=O)CCc1ccccc1C2.
What is the InChIKey of 2-ethyl-6,11-dihydro-5H-[1,2,4]triazolo[4,3-c][3]benzazepin-3-one?
The InChIKey is GPRLCAFTNAULNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-2-16-13(17)15-8-7-10-5-3-4-6-11(10)9-12(15)14-16/h3-6H,2,7-9H2,1H3.
What are the key properties of 2-ethyl-6,11-dihydro-5H-[1,2,4]triazolo[4,3-c][3]benzazepin-3-one?
2-ethyl-6,11-dihydro-5H-[1,2,4]triazolo[4,3-c][3]benzazepin-3-one has a molecular weight of 229.28 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6,11-dihydro-5H-[1,2,4]triazolo[4,3-c][3]benzazepin-3-one is sourced from PubChem (CID 13066769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).