9-bromo-1-ethyl-5,6-dihydrotriazolo[5,1-a][2]benzazepin-7-one

C13H12BrN3O — CID 162495324

IUPAC9-bromo-1-ethyl-5,6-dihydrotriazolo[5,1-a][2]benzazepin-7-one
SMILESCCc1nnn2c1-c1ccc(Br)cc1C(=O)CC2
InChIInChI=1S/C13H12BrN3O/c1-2-11-13-9-4-3-8(14)7-10(9)12(18)5-6-17(13)16-15-11/h3-4,7H,2,5-6H2,1H3
InChIKeyLGIBZXDAZSIFAA-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.86
Rot. Bonds1

About 9-bromo-1-ethyl-5,6-dihydrotriazolo[5,1-a][2]benzazepin-7-one

9-bromo-1-ethyl-5,6-dihydrotriazolo[5,1-a][2]benzazepin-7-one (PubChem CID 162495324) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is 9-bromo-1-ethyl-5,6-dihydrotriazolo[5,1-a][2]benzazepin-7-one.

Molecular Properties

Compound Name9-bromo-1-ethyl-5,6-dihydrotriazolo[5,1-a][2]benzazepin-7-one
PubChem CID162495324
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name9-bromo-1-ethyl-5,6-dihydrotriazolo[5,1-a][2]benzazepin-7-one
SMILESCCc1nnn2c1-c1ccc(Br)cc1C(=O)CC2
InChIInChI=1S/C13H12BrN3O/c1-2-11-13-9-4-3-8(14)7-10(9)12(18)5-6-17(13)16-15-11/h3-4,7H,2,5-6H2,1H3
InChIKeyLGIBZXDAZSIFAA-UHFFFAOYSA-N
XLogP2.86
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-1-ethyl-5,6-dihydrotriazolo[5,1-a][2]benzazepin-7-one?
The IUPAC name of 9-bromo-1-ethyl-5,6-dihydrotriazolo[5,1-a][2]benzazepin-7-one (CID 162495324) is 9-bromo-1-ethyl-5,6-dihydrotriazolo[5,1-a][2]benzazepin-7-one.
What is the SMILES notation for 9-bromo-1-ethyl-5,6-dihydrotriazolo[5,1-a][2]benzazepin-7-one?
The canonical SMILES for 9-bromo-1-ethyl-5,6-dihydrotriazolo[5,1-a][2]benzazepin-7-one is CCc1nnn2c1-c1ccc(Br)cc1C(=O)CC2.
What is the InChIKey of 9-bromo-1-ethyl-5,6-dihydrotriazolo[5,1-a][2]benzazepin-7-one?
The InChIKey is LGIBZXDAZSIFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c1-2-11-13-9-4-3-8(14)7-10(9)12(18)5-6-17(13)16-15-11/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 9-bromo-1-ethyl-5,6-dihydrotriazolo[5,1-a][2]benzazepin-7-one?
9-bromo-1-ethyl-5,6-dihydrotriazolo[5,1-a][2]benzazepin-7-one has a molecular weight of 306.16 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-1-ethyl-5,6-dihydrotriazolo[5,1-a][2]benzazepin-7-one is sourced from PubChem (CID 162495324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).