methyl 1-[2-(3,5-difluorophenyl)-2-oxoethyl]triazole-4-carboxylate

C12H9F2N3O3 — CID 56771333

IUPACmethyl 1-[2-(3,5-difluorophenyl)-2-oxoethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC(=O)c2cc(F)cc(F)c2)nn1
InChIInChI=1S/C12H9F2N3O3/c1-20-12(19)10-5-17(16-15-10)6-11(18)7-2-8(13)4-9(14)3-7/h2-5H,6H2,1H3
InChIKeyVVVYIJYBBGPKFM-UHFFFAOYSA-N
MW281.22 g/mol
LogP1.23
Rot. Bonds4

About methyl 1-[2-(3,5-difluorophenyl)-2-oxoethyl]triazole-4-carboxylate

methyl 1-[2-(3,5-difluorophenyl)-2-oxoethyl]triazole-4-carboxylate (PubChem CID 56771333) has the molecular formula C12H9F2N3O3 and a molecular weight of 281.22 g/mol. Its IUPAC name is methyl 1-[2-(3,5-difluorophenyl)-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(3,5-difluorophenyl)-2-oxoethyl]triazole-4-carboxylate
PubChem CID56771333
Molecular FormulaC12H9F2N3O3
Molecular Weight281.22 g/mol
Exact Mass281.06
IUPAC Namemethyl 1-[2-(3,5-difluorophenyl)-2-oxoethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC(=O)c2cc(F)cc(F)c2)nn1
InChIInChI=1S/C12H9F2N3O3/c1-20-12(19)10-5-17(16-15-10)6-11(18)7-2-8(13)4-9(14)3-7/h2-5H,6H2,1H3
InChIKeyVVVYIJYBBGPKFM-UHFFFAOYSA-N
XLogP1.23
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(3,5-difluorophenyl)-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[2-(3,5-difluorophenyl)-2-oxoethyl]triazole-4-carboxylate (CID 56771333) is methyl 1-[2-(3,5-difluorophenyl)-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(3,5-difluorophenyl)-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-(3,5-difluorophenyl)-2-oxoethyl]triazole-4-carboxylate is COC(=O)c1cn(CC(=O)c2cc(F)cc(F)c2)nn1.
What is the InChIKey of methyl 1-[2-(3,5-difluorophenyl)-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is VVVYIJYBBGPKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O3/c1-20-12(19)10-5-17(16-15-10)6-11(18)7-2-8(13)4-9(14)3-7/h2-5H,6H2,1H3.
What are the key properties of methyl 1-[2-(3,5-difluorophenyl)-2-oxoethyl]triazole-4-carboxylate?
methyl 1-[2-(3,5-difluorophenyl)-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 281.22 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(3,5-difluorophenyl)-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 56771333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).