methyl 1-[2-(trifluoromethoxy)phenyl]triazole-4-carboxylate

C11H8F3N3O3 — CID 122241369

IUPACmethyl 1-[2-(trifluoromethoxy)phenyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccccc2OC(F)(F)F)nn1
InChIInChI=1S/C11H8F3N3O3/c1-19-10(18)7-6-17(16-15-7)8-4-2-3-5-9(8)20-11(12,13)14/h2-6H,1H3
InChIKeyLYWXSWWOCQVOOK-UHFFFAOYSA-N
MW287.20 g/mol
LogP1.95
Rot. Bonds3

About methyl 1-[2-(trifluoromethoxy)phenyl]triazole-4-carboxylate

methyl 1-[2-(trifluoromethoxy)phenyl]triazole-4-carboxylate (PubChem CID 122241369) has the molecular formula C11H8F3N3O3 and a molecular weight of 287.20 g/mol. Its IUPAC name is methyl 1-[2-(trifluoromethoxy)phenyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(trifluoromethoxy)phenyl]triazole-4-carboxylate
PubChem CID122241369
Molecular FormulaC11H8F3N3O3
Molecular Weight287.20 g/mol
Exact Mass287.05
IUPAC Namemethyl 1-[2-(trifluoromethoxy)phenyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccccc2OC(F)(F)F)nn1
InChIInChI=1S/C11H8F3N3O3/c1-19-10(18)7-6-17(16-15-7)8-4-2-3-5-9(8)20-11(12,13)14/h2-6H,1H3
InChIKeyLYWXSWWOCQVOOK-UHFFFAOYSA-N
XLogP1.95
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(2,5-dichlorophenyl)triazole-4-carboxylate
CID 122241295
methyl 1-methyl-4-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
CID 170457610
methyl 6-[6-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]pyridine-2-carboxylate
CID 58774798
methyl 1-pyridazin-3-yltriazole-4-carboxylate
CID 16727590
methyl 4-[[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]methyl]benzoate
CID 30886971
methyl 1-(4-aminophenyl)triazole-4-carboxylate
CID 28819360
methyl 1-(2,5-diethoxyphenyl)triazole-4-carboxylate
CID 122241390
methyl 1-(3,4,5-trifluorophenyl)triazole-4-carboxylate
CID 122241205
methyl 6-chloro-5-[2-(trifluoromethoxy)phenyl]pyridine-2-carboxylate
CID 134635647
dimethyl 3-[2-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636240
dimethyl 5-(4-methoxycarbonyltriazol-1-yl)benzene-1,3-dicarboxylate
CID 122241480
methyl 1-[2-[(4-ethoxycarbonylphenyl)sulfonylamino]phenyl]triazole-4-carboxylate
CID 38869114

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(trifluoromethoxy)phenyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[2-(trifluoromethoxy)phenyl]triazole-4-carboxylate (CID 122241369) is methyl 1-[2-(trifluoromethoxy)phenyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(trifluoromethoxy)phenyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-(trifluoromethoxy)phenyl]triazole-4-carboxylate is COC(=O)c1cn(-c2ccccc2OC(F)(F)F)nn1.
What is the InChIKey of methyl 1-[2-(trifluoromethoxy)phenyl]triazole-4-carboxylate?
The InChIKey is LYWXSWWOCQVOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O3/c1-19-10(18)7-6-17(16-15-7)8-4-2-3-5-9(8)20-11(12,13)14/h2-6H,1H3.
What are the key properties of methyl 1-[2-(trifluoromethoxy)phenyl]triazole-4-carboxylate?
methyl 1-[2-(trifluoromethoxy)phenyl]triazole-4-carboxylate has a molecular weight of 287.20 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(trifluoromethoxy)phenyl]triazole-4-carboxylate is sourced from PubChem (CID 122241369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).