1-[3-(2-ethoxyethoxy)-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]hexan-1-one

C18H24FN3O3 — CID 42731192

IUPAC1-[3-(2-ethoxyethoxy)-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]hexan-1-one
SMILESCCCCCC(=O)n1nc(OCCOCC)nc1-c1ccccc1F
InChIInChI=1S/C18H24FN3O3/c1-3-5-6-11-16(23)22-17(14-9-7-8-10-15(14)19)20-18(21-22)25-13-12-24-4-2/h7-10H,3-6,11-13H2,1-2H3
InChIKeyPEWADEDYMGMGAV-UHFFFAOYSA-N
MW349.41 g/mol
LogP3.72
Rot. Bonds10

About 1-[3-(2-ethoxyethoxy)-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]hexan-1-one

1-[3-(2-ethoxyethoxy)-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]hexan-1-one (PubChem CID 42731192) has the molecular formula C18H24FN3O3 and a molecular weight of 349.41 g/mol. Its IUPAC name is 1-[3-(2-ethoxyethoxy)-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[3-(2-ethoxyethoxy)-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]hexan-1-one
PubChem CID42731192
Molecular FormulaC18H24FN3O3
Molecular Weight349.41 g/mol
Exact Mass349.18
IUPAC Name1-[3-(2-ethoxyethoxy)-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]hexan-1-one
SMILESCCCCCC(=O)n1nc(OCCOCC)nc1-c1ccccc1F
InChIInChI=1S/C18H24FN3O3/c1-3-5-6-11-16(23)22-17(14-9-7-8-10-15(14)19)20-18(21-22)25-13-12-24-4-2/h7-10H,3-6,11-13H2,1-2H3
InChIKeyPEWADEDYMGMGAV-UHFFFAOYSA-N
XLogP3.72
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone
CID 42730038
1-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one
CID 42729968
N-[4-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]hexanamide
CID 4565410
1-[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]dodecan-1-one
CID 3643520
1-[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]nonan-1-one
CID 3960635
1-[5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]heptan-1-one
CID 42730223
1-[5-(2,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]pentan-1-one
CID 42730165
1-[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]butan-1-one
CID 42731117
(2-chlorophenyl)-[5-(3-chlorophenyl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]methanone
CID 42730398
(4-ethylphenyl)-[5-(2-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone
CID 42730353
1-[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]propan-1-one
CID 3877396
[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 42729927

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-ethoxyethoxy)-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]hexan-1-one?
The IUPAC name of 1-[3-(2-ethoxyethoxy)-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]hexan-1-one (CID 42731192) is 1-[3-(2-ethoxyethoxy)-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]hexan-1-one.
What is the SMILES notation for 1-[3-(2-ethoxyethoxy)-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]hexan-1-one?
The canonical SMILES for 1-[3-(2-ethoxyethoxy)-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]hexan-1-one is CCCCCC(=O)n1nc(OCCOCC)nc1-c1ccccc1F.
What is the InChIKey of 1-[3-(2-ethoxyethoxy)-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]hexan-1-one?
The InChIKey is PEWADEDYMGMGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O3/c1-3-5-6-11-16(23)22-17(14-9-7-8-10-15(14)19)20-18(21-22)25-13-12-24-4-2/h7-10H,3-6,11-13H2,1-2H3.
What are the key properties of 1-[3-(2-ethoxyethoxy)-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]hexan-1-one?
1-[3-(2-ethoxyethoxy)-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]hexan-1-one has a molecular weight of 349.41 g/mol, XLogP of 3.72, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-ethoxyethoxy)-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]hexan-1-one is sourced from PubChem (CID 42731192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).