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

C20H17ClF4N4O2 — CID 122573018

IUPAC2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide
SMILESCCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H17ClF4N4O2/c1-2-17-27-19(13-6-7-15(21)16(22)9-13)28-29(17)11-18(30)26-10-12-4-3-5-14(8-12)31-20(23,24)25/h3-9H,2,10-11H2,1H3,(H,26,30)
InChIKeyMAAXELFQDXJUQY-UHFFFAOYSA-N
MW456.83 g/mol
LogP4.51
Rot. Bonds7

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

2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide (PubChem CID 122573018) has the molecular formula C20H17ClF4N4O2 and a molecular weight of 456.83 g/mol. Its IUPAC name is 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide
PubChem CID122573018
Molecular FormulaC20H17ClF4N4O2
Molecular Weight456.83 g/mol
Exact Mass456.10
IUPAC Name2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide
SMILESCCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H17ClF4N4O2/c1-2-17-27-19(13-6-7-15(21)16(22)9-13)28-29(17)11-18(30)26-10-12-4-3-5-14(8-12)31-20(23,24)25/h3-9H,2,10-11H2,1H3,(H,26,30)
InChIKeyMAAXELFQDXJUQY-UHFFFAOYSA-N
XLogP4.51
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.83
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555508
2-[3-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555580
2-[5-(3-methoxyphenyl)-3-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 90370622
2-[3-[4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555355
N-(4-chlorobenzyl)-2-({5-[4-(difluoromethoxy)phenyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
CID 4502665
2-[3-(4-chlorophenyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide
CID 58012121
5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one
CID 87387925
2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 89623202
2-[3-bromo-5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 90370537
2-[3-(4-Chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-3-(3,4-dimethoxyphenyl)propanamide
CID 122572998
N-[(3-fluorophenyl)methyl]-2-[5-(methoxymethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetamide
CID 122573022
2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 122579737

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide (CID 122573018) is 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide is CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide?
The InChIKey is MAAXELFQDXJUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF4N4O2/c1-2-17-27-19(13-6-7-15(21)16(22)9-13)28-29(17)11-18(30)26-10-12-4-3-5-14(8-12)31-20(23,24)25/h3-9H,2,10-11H2,1H3,(H,26,30).
What are the key properties of 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide?
2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide has a molecular weight of 456.83 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 122573018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).