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

C14H12F3N3O5 — CID 1482337

IUPACmethyl 5-(2-methoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)nnn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H12F3N3O5/c1-23-11(21)7-10-12(13(22)24-2)18-19-20(10)8-3-5-9(6-4-8)25-14(15,16)17/h3-6H,7H2,1-2H3
InChIKeyLDWGFZRAXVZQOX-UHFFFAOYSA-N
MW359.26 g/mol
LogP1.67
Rot. Bonds5

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

methyl 5-(2-methoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxylate (PubChem CID 1482337) has the molecular formula C14H12F3N3O5 and a molecular weight of 359.26 g/mol. Its IUPAC name is methyl 5-(2-methoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-methoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxylate
PubChem CID1482337
Molecular FormulaC14H12F3N3O5
Molecular Weight359.26 g/mol
Exact Mass359.07
IUPAC Namemethyl 5-(2-methoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)nnn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H12F3N3O5/c1-23-11(21)7-10-12(13(22)24-2)18-19-20(10)8-3-5-9(6-4-8)25-14(15,16)17/h3-6H,7H2,1-2H3
InChIKeyLDWGFZRAXVZQOX-UHFFFAOYSA-N
XLogP1.67
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-(2-methoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxylate (CID 1482337) is methyl 5-(2-methoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-methoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-methoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxylate is COC(=O)Cc1c(C(=O)OC)nnn1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of methyl 5-(2-methoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxylate?
The InChIKey is LDWGFZRAXVZQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O5/c1-23-11(21)7-10-12(13(22)24-2)18-19-20(10)8-3-5-9(6-4-8)25-14(15,16)17/h3-6H,7H2,1-2H3.
What are the key properties of methyl 5-(2-methoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxylate?
methyl 5-(2-methoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxylate has a molecular weight of 359.26 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxylate is sourced from PubChem (CID 1482337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).