[3-(trifluoromethyl)phenyl]methyl 1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate

C20H18F3N3O3 — CID 27374078

IUPAC[3-(trifluoromethyl)phenyl]methyl 1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate
SMILESCCOc1ccccc1-n1nnc(C(=O)OCc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C20H18F3N3O3/c1-3-28-17-10-5-4-9-16(17)26-13(2)18(24-25-26)19(27)29-12-14-7-6-8-15(11-14)20(21,22)23/h4-11H,3,12H2,1-2H3
InChIKeyFHSADISTUNZNCI-UHFFFAOYSA-N
MW405.38 g/mol
LogP4.35
Rot. Bonds6

About [3-(trifluoromethyl)phenyl]methyl 1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate

[3-(trifluoromethyl)phenyl]methyl 1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 27374078) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate
PubChem CID27374078
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate
SMILESCCOc1ccccc1-n1nnc(C(=O)OCc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C20H18F3N3O3/c1-3-28-17-10-5-4-9-16(17)26-13(2)18(24-25-26)19(27)29-12-14-7-6-8-15(11-14)20(21,22)23/h4-11H,3,12H2,1-2H3
InChIKeyFHSADISTUNZNCI-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

N-(2,6-dimethylphenyl)-1-(2-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
CID 16649224
N-(2-ethyl-6-methylphenyl)-1-(2-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
CID 16649239
N-(2-ethoxy-6-methylphenyl)-1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 127046482
N-(2-ethoxy-6-methylphenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 127046483
N-(2-ethoxy-6-methylphenyl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 127046485
N-(2-ethoxy-6-methylphenyl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 127048076
N-(2-butoxy-5-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169248135
N-(2-butoxy-5-tert-butylphenyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 169248351
1-(2-methoxyphenyl)-5-methyl-N-[2-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxamide
CID 6484728
(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

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate (CID 27374078) is [3-(trifluoromethyl)phenyl]methyl 1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate is CCOc1ccccc1-n1nnc(C(=O)OCc2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is FHSADISTUNZNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-3-28-17-10-5-4-9-16(17)26-13(2)18(24-25-26)19(27)29-12-14-7-6-8-15(11-14)20(21,22)23/h4-11H,3,12H2,1-2H3.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate?
[3-(trifluoromethyl)phenyl]methyl 1-(2-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-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 27374078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).