2-(4-chlorophenoxy)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]acetamide

C19H18ClFN4O3 — CID 121078498

IUPAC2-(4-chlorophenoxy)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]acetamide
SMILESCn1c(-c2ccc(F)cc2)nn(CCNC(=O)COc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C19H18ClFN4O3/c1-24-18(13-2-6-15(21)7-3-13)23-25(19(24)27)11-10-22-17(26)12-28-16-8-4-14(20)5-9-16/h2-9H,10-12H2,1H3,(H,22,26)
InChIKeyVLDDLYQJFUYZHG-UHFFFAOYSA-N
MW404.83 g/mol
LogP2.24
Rot. Bonds7

About 2-(4-chlorophenoxy)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]acetamide

2-(4-chlorophenoxy)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]acetamide (PubChem CID 121078498) has the molecular formula C19H18ClFN4O3 and a molecular weight of 404.83 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]acetamide
PubChem CID121078498
Molecular FormulaC19H18ClFN4O3
Molecular Weight404.83 g/mol
Exact Mass404.11
IUPAC Name2-(4-chlorophenoxy)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]acetamide
SMILESCn1c(-c2ccc(F)cc2)nn(CCNC(=O)COc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C19H18ClFN4O3/c1-24-18(13-2-6-15(21)7-3-13)23-25(19(24)27)11-10-22-17(26)12-28-16-8-4-14(20)5-9-16/h2-9H,10-12H2,1H3,(H,22,26)
InChIKeyVLDDLYQJFUYZHG-UHFFFAOYSA-N
XLogP2.24
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-fluorophenyl)-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]acetamide
CID 121078641
1-ethyl-3-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]urea
CID 121078031
2-fluoro-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide
CID 121078450
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-methylphenoxy)acetamide
CID 90516244
1-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 121078039
3,4-difluoro-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide
CID 121078621
N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]cyclopentanecarboxamide
CID 121078469
N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]pentanamide
CID 121078640
2-(2,4-dichlorophenoxy)-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]acetamide
CID 121116038
2-(4-fluorophenoxy)-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 40908479
N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide
CID 90538978
2-(4-chlorophenoxy)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]acetamide
CID 18564691

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]acetamide (CID 121078498) is 2-(4-chlorophenoxy)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]acetamide is Cn1c(-c2ccc(F)cc2)nn(CCNC(=O)COc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]acetamide?
The InChIKey is VLDDLYQJFUYZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O3/c1-24-18(13-2-6-15(21)7-3-13)23-25(19(24)27)11-10-22-17(26)12-28-16-8-4-14(20)5-9-16/h2-9H,10-12H2,1H3,(H,22,26).
What are the key properties of 2-(4-chlorophenoxy)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]acetamide?
2-(4-chlorophenoxy)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]acetamide has a molecular weight of 404.83 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]acetamide is sourced from PubChem (CID 121078498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).