7-octoxy-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

C18H25N3O2 — CID 141104228

IUPAC7-octoxy-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCCCCCCCCOc1ccc2c(c1)CCc1n[nH]c(=O)n1-2
InChIInChI=1S/C18H25N3O2/c1-2-3-4-5-6-7-12-23-15-9-10-16-14(13-15)8-11-17-19-20-18(22)21(16)17/h9-10,13H,2-8,11-12H2,1H3,(H,20,22)
InChIKeyHHAYXBYJLFDOKC-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.40
Rot. Bonds8

About 7-octoxy-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

7-octoxy-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 141104228) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 7-octoxy-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name7-octoxy-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID141104228
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name7-octoxy-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCCCCCCCCOc1ccc2c(c1)CCc1n[nH]c(=O)n1-2
InChIInChI=1S/C18H25N3O2/c1-2-3-4-5-6-7-12-23-15-9-10-16-14(13-15)8-11-17-19-20-18(22)21(16)17/h9-10,13H,2-8,11-12H2,1H3,(H,20,22)
InChIKeyHHAYXBYJLFDOKC-UHFFFAOYSA-N
XLogP3.40
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-7-heptoxy-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 23583503
9-pentoxy-2,5,6,7-tetrahydro-[1,2,4]triazolo[3,4-a][2]benzazepin-3-one
CID 102579581
6-pentoxy-3,4-dihydro-1H-quinolin-2-one
CID 42598028
N-(3-chlorophenyl)-7-hexoxy-4,5-dihydroimidazo[1,2-a]quinolin-1-amine
CID 141312296
5-pentoxy-2,3-dihydroinden-1-one
CID 104986088
5-octoxy-1,3-dihydroindol-2-one
CID 143867556
6-hexadecoxy-3,4-dihydro-2H-naphthalen-1-one
CID 71387522
2-butoxy-7-hexoxyfluoren-9-one
CID 6425371
2-pentoxy-9,10-dihydrophenanthrene
CID 143490734
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
4-(4-methylpiperazin-1-yl)-3-(4-pentoxyphenyl)-1H-pyridazin-6-one
CID 51057876

Frequently Asked Questions

What is the IUPAC name of 7-octoxy-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The IUPAC name of 7-octoxy-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 141104228) is 7-octoxy-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.
What is the SMILES notation for 7-octoxy-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The canonical SMILES for 7-octoxy-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is CCCCCCCCOc1ccc2c(c1)CCc1n[nH]c(=O)n1-2.
What is the InChIKey of 7-octoxy-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is HHAYXBYJLFDOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-2-3-4-5-6-7-12-23-15-9-10-16-14(13-15)8-11-17-19-20-18(22)21(16)17/h9-10,13H,2-8,11-12H2,1H3,(H,20,22).
What are the key properties of 7-octoxy-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
7-octoxy-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 315.42 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-octoxy-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 141104228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).