2-ethyl-7-heptoxy-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-1-one

C19H27N3O2 — CID 23583503

IUPAC2-ethyl-7-heptoxy-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCCCCCCCOc1ccc2c(c1)CCc1nn(CC)c(=O)n1-2
InChIInChI=1S/C19H27N3O2/c1-3-5-6-7-8-13-24-16-10-11-17-15(14-16)9-12-18-20-21(4-2)19(23)22(17)18/h10-11,14H,3-9,12-13H2,1-2H3
InChIKeyKVYVMVCMPLKLOK-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.50
Rot. Bonds8

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

2-ethyl-7-heptoxy-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 23583503) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-ethyl-7-heptoxy-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name2-ethyl-7-heptoxy-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID23583503
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name2-ethyl-7-heptoxy-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCCCCCCCOc1ccc2c(c1)CCc1nn(CC)c(=O)n1-2
InChIInChI=1S/C19H27N3O2/c1-3-5-6-7-8-13-24-16-10-11-17-15(14-16)9-12-18-20-21(4-2)19(23)22(17)18/h10-11,14H,3-9,12-13H2,1-2H3
InChIKeyKVYVMVCMPLKLOK-UHFFFAOYSA-N
XLogP3.50
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-ethyl-7-heptoxy-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-1-one with MolForge

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Related Compounds

7-octoxy-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 141104228
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
6-hexadecoxy-3,4-dihydro-2H-naphthalen-1-one
CID 71387522
6-pentoxy-3,4-dihydro-1H-quinolin-2-one
CID 42598028
2-butoxy-7-hexoxyfluoren-9-one
CID 6425371
2-pentoxy-9,10-dihydrophenanthrene
CID 143490734
5-octoxy-1,3-dihydroindol-2-one
CID 143867556
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
7-heptoxy-3-(2-methoxyethoxy)-1,2-dihydronaphthalene
CID 163936783
8-decoxy-3-heptoxy-5,6-dihydrobenzo[f]quinoline
CID 57286195

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-heptoxy-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The IUPAC name of 2-ethyl-7-heptoxy-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 23583503) is 2-ethyl-7-heptoxy-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-1-one.
What is the SMILES notation for 2-ethyl-7-heptoxy-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The canonical SMILES for 2-ethyl-7-heptoxy-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-1-one is CCCCCCCOc1ccc2c(c1)CCc1nn(CC)c(=O)n1-2.
What is the InChIKey of 2-ethyl-7-heptoxy-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is KVYVMVCMPLKLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-3-5-6-7-8-13-24-16-10-11-17-15(14-16)9-12-18-20-21(4-2)19(23)22(17)18/h10-11,14H,3-9,12-13H2,1-2H3.
What are the key properties of 2-ethyl-7-heptoxy-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-1-one?
2-ethyl-7-heptoxy-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 329.44 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-heptoxy-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 23583503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).