methyl 5-methyl-1-(2,2,2-trifluoroethoxy)triazole-4-carboxylate

C7H8F3N3O3 — CID 135080677

IUPACmethyl 5-methyl-1-(2,2,2-trifluoroethoxy)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(OCC(F)(F)F)c1C
InChIInChI=1S/C7H8F3N3O3/c1-4-5(6(14)15-2)11-12-13(4)16-3-7(8,9)10/h3H2,1-2H3
InChIKeyOQCBOXREQIGMLF-UHFFFAOYSA-N
MW239.15 g/mol
LogP0.36
Rot. Bonds3

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

methyl 5-methyl-1-(2,2,2-trifluoroethoxy)triazole-4-carboxylate (PubChem CID 135080677) has the molecular formula C7H8F3N3O3 and a molecular weight of 239.15 g/mol. Its IUPAC name is methyl 5-methyl-1-(2,2,2-trifluoroethoxy)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-1-(2,2,2-trifluoroethoxy)triazole-4-carboxylate
PubChem CID135080677
Molecular FormulaC7H8F3N3O3
Molecular Weight239.15 g/mol
Exact Mass239.05
IUPAC Namemethyl 5-methyl-1-(2,2,2-trifluoroethoxy)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(OCC(F)(F)F)c1C
InChIInChI=1S/C7H8F3N3O3/c1-4-5(6(14)15-2)11-12-13(4)16-3-7(8,9)10/h3H2,1-2H3
InChIKeyOQCBOXREQIGMLF-UHFFFAOYSA-N
XLogP0.36
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.15
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 78046
methyl 5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 10307866
Ethyl 1-hydroxy-5-methyltriazole-4-carboxylate
CID 85913560
Ethyl 5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylate
CID 57574489
Methyl 5-(fluoromethyl)-2-methyltriazole-4-carboxylate
CID 59138065
Methyl 5-(difluoromethyl)-2-methyltriazole-4-carboxylate
CID 67022998
Ethyl 2-ethyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 67023008
Ethyl 2-methyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 67023031
Ethyl 2-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate
CID 67023039
2-di-fluoromethyl-5-methyl-2H-[1,2,3]triazole-4-carboxylic acid ethyl ester
CID 67023040
Ethyl 2-(2-methoxyethyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 67023049
2-methyl-5-trifluoromethyl-2H-1,2,3-triazole-4-carboxylic acid methyl ester
CID 67215212

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-1-(2,2,2-trifluoroethoxy)triazole-4-carboxylate?
The IUPAC name of methyl 5-methyl-1-(2,2,2-trifluoroethoxy)triazole-4-carboxylate (CID 135080677) is methyl 5-methyl-1-(2,2,2-trifluoroethoxy)triazole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-1-(2,2,2-trifluoroethoxy)triazole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-1-(2,2,2-trifluoroethoxy)triazole-4-carboxylate is COC(=O)c1nnn(OCC(F)(F)F)c1C.
What is the InChIKey of methyl 5-methyl-1-(2,2,2-trifluoroethoxy)triazole-4-carboxylate?
The InChIKey is OQCBOXREQIGMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O3/c1-4-5(6(14)15-2)11-12-13(4)16-3-7(8,9)10/h3H2,1-2H3.
What are the key properties of methyl 5-methyl-1-(2,2,2-trifluoroethoxy)triazole-4-carboxylate?
methyl 5-methyl-1-(2,2,2-trifluoroethoxy)triazole-4-carboxylate has a molecular weight of 239.15 g/mol, XLogP of 0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-1-(2,2,2-trifluoroethoxy)triazole-4-carboxylate is sourced from PubChem (CID 135080677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).