[3-(trifluoromethyl)phenyl]methyl 1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxylate

C20H18F3N3O3 — CID 42585887

IUPAC[3-(trifluoromethyl)phenyl]methyl 1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxylate
SMILESCCOc1ccc(-n2nnc(C(=O)OCc3cccc(C(F)(F)F)c3)c2C)cc1
InChIInChI=1S/C20H18F3N3O3/c1-3-28-17-9-7-16(8-10-17)26-13(2)18(24-25-26)19(27)29-12-14-5-4-6-15(11-14)20(21,22)23/h4-11H,3,12H2,1-2H3
InChIKeyZRYPFBXSSHRTHS-UHFFFAOYSA-N
MW405.38 g/mol
LogP4.35
Rot. Bonds6

About [3-(trifluoromethyl)phenyl]methyl 1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxylate

[3-(trifluoromethyl)phenyl]methyl 1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 42585887) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxylate
PubChem CID42585887
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxylate
SMILESCCOc1ccc(-n2nnc(C(=O)OCc3cccc(C(F)(F)F)c3)c2C)cc1
InChIInChI=1S/C20H18F3N3O3/c1-3-28-17-9-7-16(8-10-17)26-13(2)18(24-25-26)19(27)29-12-14-5-4-6-15(11-14)20(21,22)23/h4-11H,3,12H2,1-2H3
InChIKeyZRYPFBXSSHRTHS-UHFFFAOYSA-N
XLogP4.35
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-5-methylpyrazole-4-carboxylate
CID 89723873
1-(4-methoxyphenyl)-5-methyl-N-(2-(trifluoromethyl)phenyl)-1H-1,2,3-triazole-4-carboxamide
CID 6493772
(2-fluorophenyl)methyl 1-(4-ethylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 27371843
(3-methylphenyl)methyl 1-(3-fluoro-4-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 27372735
(4-fluorophenyl)methyl 1-(3-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 27374092
4-vinylbenzyl 1-(3-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 27374095
(3-fluorophenyl)methyl 1-(2-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 27374996
(2-fluorophenyl)methyl 1-(2-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 27374997
4-fluorobenzyl 1-(4-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 42585437
2-fluorobenzyl 1-(4-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 42585440
3-fluorobenzyl 1-(3-chloro-4-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 42586000
2-fluorobenzyl 1-(3-chloro-4-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 42586004

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxylate (CID 42585887) is [3-(trifluoromethyl)phenyl]methyl 1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxylate is CCOc1ccc(-n2nnc(C(=O)OCc3cccc(C(F)(F)F)c3)c2C)cc1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is ZRYPFBXSSHRTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-3-28-17-9-7-16(8-10-17)26-13(2)18(24-25-26)19(27)29-12-14-5-4-6-15(11-14)20(21,22)23/h4-11H,3,12H2,1-2H3.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxylate?
[3-(trifluoromethyl)phenyl]methyl 1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 405.38 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 42585887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).