N-[4-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide

C20H19F3N4O3 — CID 42778616

IUPACN-[4-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
SMILESCOCCOc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(C)=O)cc2)n1
InChIInChI=1S/C20H19F3N4O3/c1-13(28)24-16-6-8-17(9-7-16)27-18(25-19(26-27)30-11-10-29-2)14-4-3-5-15(12-14)20(21,22)23/h3-9,12H,10-11H2,1-2H3,(H,24,28)
InChIKeyWBFOAKQYSNOSDZ-UHFFFAOYSA-N
MW420.39 g/mol
LogP3.94
Rot. Bonds7

About N-[4-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide

N-[4-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide (PubChem CID 42778616) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is N-[4-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
PubChem CID42778616
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC NameN-[4-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
SMILESCOCCOc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(C)=O)cc2)n1
InChIInChI=1S/C20H19F3N4O3/c1-13(28)24-16-6-8-17(9-7-16)27-18(25-19(26-27)30-11-10-29-2)14-4-3-5-15(12-14)20(21,22)23/h3-9,12H,10-11H2,1-2H3,(H,24,28)
InChIKeyWBFOAKQYSNOSDZ-UHFFFAOYSA-N
XLogP3.94
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 46134180
N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
CID 1030243
N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide
CID 46134177
N-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide
CID 42810050
N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]naphthalene-1-carboxamide
CID 4550336
2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(3-methylphenyl)-1,2,4-triazol-1-yl]phenyl]acetamide
CID 127052131
2,4-dichloro-N-[4-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665165
N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-4-phenylbenzamide
CID 42665287
N-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide
CID 5069001
N-[3-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide
CID 42809962
N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide
CID 1030255
3-bromo-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42778629

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide (CID 42778616) is N-[4-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide is COCCOc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(C)=O)cc2)n1.
What is the InChIKey of N-[4-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide?
The InChIKey is WBFOAKQYSNOSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3/c1-13(28)24-16-6-8-17(9-7-16)27-18(25-19(26-27)30-11-10-29-2)14-4-3-5-15(12-14)20(21,22)23/h3-9,12H,10-11H2,1-2H3,(H,24,28).
What are the key properties of N-[4-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide?
N-[4-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide has a molecular weight of 420.39 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide is sourced from PubChem (CID 42778616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).