9-[(4-chlorophenyl)methoxy]-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one

C18H16ClN3O2 — CID 102579585

IUPAC9-[(4-chlorophenyl)methoxy]-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one
SMILESO=c1[nH]nc2n1CCCc1cc(OCc3ccc(Cl)cc3)ccc1-2
InChIInChI=1S/C18H16ClN3O2/c19-14-5-3-12(4-6-14)11-24-15-7-8-16-13(10-15)2-1-9-22-17(16)20-21-18(22)23/h3-8,10H,1-2,9,11H2,(H,21,23)
InChIKeyXDHQWSFRJPKTLG-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.42
Rot. Bonds3

About 9-[(4-chlorophenyl)methoxy]-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one

9-[(4-chlorophenyl)methoxy]-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one (PubChem CID 102579585) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is 9-[(4-chlorophenyl)methoxy]-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one.

Molecular Properties

Compound Name9-[(4-chlorophenyl)methoxy]-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one
PubChem CID102579585
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name9-[(4-chlorophenyl)methoxy]-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one
SMILESO=c1[nH]nc2n1CCCc1cc(OCc3ccc(Cl)cc3)ccc1-2
InChIInChI=1S/C18H16ClN3O2/c19-14-5-3-12(4-6-14)11-24-15-7-8-16-13(10-15)2-1-9-22-17(16)20-21-18(22)23/h3-8,10H,1-2,9,11H2,(H,21,23)
InChIKeyXDHQWSFRJPKTLG-UHFFFAOYSA-N
XLogP3.42
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-chlorophenyl)methoxy]-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one?
The IUPAC name of 9-[(4-chlorophenyl)methoxy]-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one (CID 102579585) is 9-[(4-chlorophenyl)methoxy]-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one.
What is the SMILES notation for 9-[(4-chlorophenyl)methoxy]-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one?
The canonical SMILES for 9-[(4-chlorophenyl)methoxy]-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one is O=c1[nH]nc2n1CCCc1cc(OCc3ccc(Cl)cc3)ccc1-2.
What is the InChIKey of 9-[(4-chlorophenyl)methoxy]-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one?
The InChIKey is XDHQWSFRJPKTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c19-14-5-3-12(4-6-14)11-24-15-7-8-16-13(10-15)2-1-9-22-17(16)20-21-18(22)23/h3-8,10H,1-2,9,11H2,(H,21,23).
What are the key properties of 9-[(4-chlorophenyl)methoxy]-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one?
9-[(4-chlorophenyl)methoxy]-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one has a molecular weight of 341.80 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-chlorophenyl)methoxy]-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one is sourced from PubChem (CID 102579585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).