1-[2-[2-(2,4-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one

C18H22F2N4O — CID 131918026

IUPAC1-[2-[2-(2,4-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one
SMILESCCc1nc(CCN2CCCCCC2=O)n(-c2ccc(F)cc2F)n1
InChIInChI=1S/C18H22F2N4O/c1-2-16-21-17(9-11-23-10-5-3-4-6-18(23)25)24(22-16)15-8-7-13(19)12-14(15)20/h7-8,12H,2-6,9-11H2,1H3
InChIKeyWYUFMRGXXXLLDE-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.05
Rot. Bonds5

About 1-[2-[2-(2,4-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one

1-[2-[2-(2,4-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one (PubChem CID 131918026) has the molecular formula C18H22F2N4O and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-[2-[2-(2,4-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[2-(2,4-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one
PubChem CID131918026
Molecular FormulaC18H22F2N4O
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name1-[2-[2-(2,4-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one
SMILESCCc1nc(CCN2CCCCCC2=O)n(-c2ccc(F)cc2F)n1
InChIInChI=1S/C18H22F2N4O/c1-2-16-21-17(9-11-23-10-5-3-4-6-18(23)25)24(22-16)15-8-7-13(19)12-14(15)20/h7-8,12H,2-6,9-11H2,1H3
InChIKeyWYUFMRGXXXLLDE-UHFFFAOYSA-N
XLogP3.05
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[2-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]azepan-2-one
CID 72869798
1-[2-[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one
CID 72883681
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111965729
1-[(4-fluorophenyl)methyl]azepan-2-one
CID 154273809
2-(3,5-diethyl-1,2,4-triazol-1-yl)-4,6-difluoroaniline
CID 113325375
2-(2,4-difluorophenyl)-5-ethyl-4H-pyrazol-3-one
CID 43084354
1-[2-[(6-fluoro-2-methylquinolin-4-yl)amino]ethyl]piperidin-2-one
CID 131940721
N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(2-oxoazepan-1-yl)propanamide
CID 91796913
1-[(2-amino-4-fluorophenyl)methyl]azepan-2-one
CID 64769011
N-[1-methyl-2-[2-(2-oxopiperidin-1-yl)ethyl]benzimidazol-5-yl]benzenesulfonamide
CID 17218688
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(2-oxoazocan-1-yl)acetamide
CID 55760969
N-[1-methyl-2-[2-(2-oxopiperidin-1-yl)ethyl]benzimidazol-5-yl]cyclohexanecarboxamide
CID 17218678

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2,4-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one?
The IUPAC name of 1-[2-[2-(2,4-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one (CID 131918026) is 1-[2-[2-(2,4-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[2-(2,4-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one?
The canonical SMILES for 1-[2-[2-(2,4-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one is CCc1nc(CCN2CCCCCC2=O)n(-c2ccc(F)cc2F)n1.
What is the InChIKey of 1-[2-[2-(2,4-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one?
The InChIKey is WYUFMRGXXXLLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O/c1-2-16-21-17(9-11-23-10-5-3-4-6-18(23)25)24(22-16)15-8-7-13(19)12-14(15)20/h7-8,12H,2-6,9-11H2,1H3.
What are the key properties of 1-[2-[2-(2,4-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one?
1-[2-[2-(2,4-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one has a molecular weight of 348.40 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2,4-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one is sourced from PubChem (CID 131918026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).