methyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate

C14H12F3N3O4 — CID 2775431

IUPACmethyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)nnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3N3O4/c1-23-11(21)7-10-12(13(22)24-2)18-19-20(10)9-5-3-4-8(6-9)14(15,16)17/h3-6H,7H2,1-2H3
InChIKeyIRRFBYHQQIBZIJ-UHFFFAOYSA-N
MW343.26 g/mol
LogP1.79
Rot. Bonds4

About methyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate

methyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate (PubChem CID 2775431) has the molecular formula C14H12F3N3O4 and a molecular weight of 343.26 g/mol. Its IUPAC name is methyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate
PubChem CID2775431
Molecular FormulaC14H12F3N3O4
Molecular Weight343.26 g/mol
Exact Mass343.08
IUPAC Namemethyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)nnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3N3O4/c1-23-11(21)7-10-12(13(22)24-2)18-19-20(10)9-5-3-4-8(6-9)14(15,16)17/h3-6H,7H2,1-2H3
InChIKeyIRRFBYHQQIBZIJ-UHFFFAOYSA-N
XLogP1.79
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate (CID 2775431) is methyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate is COC(=O)Cc1c(C(=O)OC)nnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate?
The InChIKey is IRRFBYHQQIBZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O4/c1-23-11(21)7-10-12(13(22)24-2)18-19-20(10)9-5-3-4-8(6-9)14(15,16)17/h3-6H,7H2,1-2H3.
What are the key properties of methyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate?
methyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate has a molecular weight of 343.26 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate is sourced from PubChem (CID 2775431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).