2-methoxyethyl 5-methyl-1-(4,4,4-trifluorobutyl)triazole-4-carboxylate

C11H16F3N3O3 — CID 103112079

IUPAC2-methoxyethyl 5-methyl-1-(4,4,4-trifluorobutyl)triazole-4-carboxylate
SMILESCOCCOC(=O)c1nnn(CCCC(F)(F)F)c1C
InChIInChI=1S/C11H16F3N3O3/c1-8-9(10(18)20-7-6-19-2)15-16-17(8)5-3-4-11(12,13)14/h3-7H2,1-2H3
InChIKeyBSTOJEJFAHUJFF-UHFFFAOYSA-N
MW295.26 g/mol
LogP1.73
Rot. Bonds7

About 2-methoxyethyl 5-methyl-1-(4,4,4-trifluorobutyl)triazole-4-carboxylate

2-methoxyethyl 5-methyl-1-(4,4,4-trifluorobutyl)triazole-4-carboxylate (PubChem CID 103112079) has the molecular formula C11H16F3N3O3 and a molecular weight of 295.26 g/mol. Its IUPAC name is 2-methoxyethyl 5-methyl-1-(4,4,4-trifluorobutyl)triazole-4-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-methyl-1-(4,4,4-trifluorobutyl)triazole-4-carboxylate
PubChem CID103112079
Molecular FormulaC11H16F3N3O3
Molecular Weight295.26 g/mol
Exact Mass295.11
IUPAC Name2-methoxyethyl 5-methyl-1-(4,4,4-trifluorobutyl)triazole-4-carboxylate
SMILESCOCCOC(=O)c1nnn(CCCC(F)(F)F)c1C
InChIInChI=1S/C11H16F3N3O3/c1-8-9(10(18)20-7-6-19-2)15-16-17(8)5-3-4-11(12,13)14/h3-7H2,1-2H3
InChIKeyBSTOJEJFAHUJFF-UHFFFAOYSA-N
XLogP1.73
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 1-[3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate
CID 103412140
2-methoxyethyl 5-methyl-1-(3-pyrrolidin-1-ylpropyl)triazole-4-carboxylate
CID 103112156
2-methoxyethyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylate
CID 103111797
2-methoxyethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate
CID 103112082
methyl 5-(2-methoxyethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
CID 102646116
2-methoxyethyl 1-[2-(butylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate
CID 103111827
ethyl 1-(3-methoxypropyl)-5-propyltriazole-4-carboxylate
CID 103106084
2-methoxyethyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate
CID 103112175
ethyl 5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
CID 103111110
ethyl 5-(aminomethyl)-1-(4-methoxybutyl)triazole-4-carboxylate
CID 103111223
2-methoxyethyl 1-[(2-bromophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 103111894
bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-(6-hydroxyhexyl)triazole-4,5-dicarboxylate
CID 139374625

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-methyl-1-(4,4,4-trifluorobutyl)triazole-4-carboxylate?
The IUPAC name of 2-methoxyethyl 5-methyl-1-(4,4,4-trifluorobutyl)triazole-4-carboxylate (CID 103112079) is 2-methoxyethyl 5-methyl-1-(4,4,4-trifluorobutyl)triazole-4-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-methyl-1-(4,4,4-trifluorobutyl)triazole-4-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-methyl-1-(4,4,4-trifluorobutyl)triazole-4-carboxylate is COCCOC(=O)c1nnn(CCCC(F)(F)F)c1C.
What is the InChIKey of 2-methoxyethyl 5-methyl-1-(4,4,4-trifluorobutyl)triazole-4-carboxylate?
The InChIKey is BSTOJEJFAHUJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O3/c1-8-9(10(18)20-7-6-19-2)15-16-17(8)5-3-4-11(12,13)14/h3-7H2,1-2H3.
What are the key properties of 2-methoxyethyl 5-methyl-1-(4,4,4-trifluorobutyl)triazole-4-carboxylate?
2-methoxyethyl 5-methyl-1-(4,4,4-trifluorobutyl)triazole-4-carboxylate has a molecular weight of 295.26 g/mol, XLogP of 1.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-methyl-1-(4,4,4-trifluorobutyl)triazole-4-carboxylate is sourced from PubChem (CID 103112079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).