2-[3-(4-chlorophenyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide

C20H18ClF3N4O3 — CID 58012121

IUPAC2-[3-(4-chlorophenyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide
SMILESCCn1c(-c2ccc(Cl)cc2)nn(CC(=O)NCc2cccc(OC(F)(F)F)c2)c1=O
InChIInChI=1S/C20H18ClF3N4O3/c1-2-27-18(14-6-8-15(21)9-7-14)26-28(19(27)30)12-17(29)25-11-13-4-3-5-16(10-13)31-20(22,23)24/h3-10H,2,11-12H2,1H3,(H,25,29)
InChIKeyITURAXKQKZFUIA-UHFFFAOYSA-N
MW454.84 g/mol
LogP3.60
Rot. Bonds7

About 2-[3-(4-chlorophenyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide

2-[3-(4-chlorophenyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide (PubChem CID 58012121) has the molecular formula C20H18ClF3N4O3 and a molecular weight of 454.84 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide
PubChem CID58012121
Molecular FormulaC20H18ClF3N4O3
Molecular Weight454.84 g/mol
Exact Mass454.10
IUPAC Name2-[3-(4-chlorophenyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide
SMILESCCn1c(-c2ccc(Cl)cc2)nn(CC(=O)NCc2cccc(OC(F)(F)F)c2)c1=O
InChIInChI=1S/C20H18ClF3N4O3/c1-2-27-18(14-6-8-15(21)9-7-14)26-28(19(27)30)12-17(29)25-11-13-4-3-5-16(10-13)31-20(22,23)24/h3-10H,2,11-12H2,1H3,(H,25,29)
InChIKeyITURAXKQKZFUIA-UHFFFAOYSA-N
XLogP3.60
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.84
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide (CID 58012121) is 2-[3-(4-chlorophenyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide is CCn1c(-c2ccc(Cl)cc2)nn(CC(=O)NCc2cccc(OC(F)(F)F)c2)c1=O.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide?
The InChIKey is ITURAXKQKZFUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O3/c1-2-27-18(14-6-8-15(21)9-7-14)26-28(19(27)30)12-17(29)25-11-13-4-3-5-16(10-13)31-20(22,23)24/h3-10H,2,11-12H2,1H3,(H,25,29).
What are the key properties of 2-[3-(4-chlorophenyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide?
2-[3-(4-chlorophenyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide has a molecular weight of 454.84 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 58012121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).