9-pentoxy-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one

C16H21N3O2 — CID 102579581

IUPAC9-pentoxy-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one
SMILESCCCCCOc1ccc2c(c1)CCCn1c-2n[nH]c1=O
InChIInChI=1S/C16H21N3O2/c1-2-3-4-10-21-13-7-8-14-12(11-13)6-5-9-19-15(14)17-18-16(19)20/h7-8,11H,2-6,9-10H2,1H3,(H,18,20)
InChIKeyQVLFKABLJXNKLM-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.75
Rot. Bonds5

About 9-pentoxy-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one

9-pentoxy-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one (PubChem CID 102579581) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 9-pentoxy-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one.

Molecular Properties

Compound Name9-pentoxy-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one
PubChem CID102579581
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name9-pentoxy-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one
SMILESCCCCCOc1ccc2c(c1)CCCn1c-2n[nH]c1=O
InChIInChI=1S/C16H21N3O2/c1-2-3-4-10-21-13-7-8-14-12(11-13)6-5-9-19-15(14)17-18-16(19)20/h7-8,11H,2-6,9-10H2,1H3,(H,18,20)
InChIKeyQVLFKABLJXNKLM-UHFFFAOYSA-N
XLogP2.75
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 9-pentoxy-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one with MolForge

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Related Compounds

9-[(4-chlorophenyl)methoxy]-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one
CID 102579585
6-hexadecoxy-3,4-dihydro-2H-naphthalen-1-one
CID 71387522
5-pentoxy-2,3-dihydroinden-1-one
CID 104986088
7-octoxy-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 141104228
2-pentoxy-9,10-dihydrophenanthrene
CID 143490734
13-methyl-5-octoxy-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,11,13-hexaene
CID 19095395
6-pentoxy-3,4-dihydro-1H-quinolin-2-one
CID 42598028
2-butoxy-7-hexoxyfluoren-9-one
CID 6425371
8-decoxy-3-heptoxy-5,6-dihydrobenzo[f]quinoline
CID 57286195
11-[3-(diethylamino)propoxy]-6,7-dihydro-5H-quinazolino[2,3-a][2]benzazepin-9-one
CID 118710500
7-decoxy-9H-fluorene-2-carboxylic acid
CID 22153912
5-octoxy-1,3-dihydroindol-2-one
CID 143867556

Frequently Asked Questions

What is the IUPAC name of 9-pentoxy-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one?
The IUPAC name of 9-pentoxy-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one (CID 102579581) is 9-pentoxy-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one.
What is the SMILES notation for 9-pentoxy-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one?
The canonical SMILES for 9-pentoxy-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one is CCCCCOc1ccc2c(c1)CCCn1c-2n[nH]c1=O.
What is the InChIKey of 9-pentoxy-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one?
The InChIKey is QVLFKABLJXNKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-3-4-10-21-13-7-8-14-12(11-13)6-5-9-19-15(14)17-18-16(19)20/h7-8,11H,2-6,9-10H2,1H3,(H,18,20).
What are the key properties of 9-pentoxy-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one?
9-pentoxy-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one has a molecular weight of 287.36 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-pentoxy-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one is sourced from PubChem (CID 102579581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).