methyl 2-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]acetate

C17H13F3N4O4 — CID 134793389

IUPACmethyl 2-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc2nnc(-c3cccc(OC(F)(F)F)c3)n2c1
InChIInChI=1S/C17H13F3N4O4/c1-27-14(25)8-21-16(26)11-5-6-13-22-23-15(24(13)9-11)10-3-2-4-12(7-10)28-17(18,19)20/h2-7,9H,8H2,1H3,(H,21,26)
InChIKeyWWYBOZDKWXOITI-UHFFFAOYSA-N
MW394.31 g/mol
LogP2.20
Rot. Bonds5

About methyl 2-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]acetate

methyl 2-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]acetate (PubChem CID 134793389) has the molecular formula C17H13F3N4O4 and a molecular weight of 394.31 g/mol. Its IUPAC name is methyl 2-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]acetate
PubChem CID134793389
Molecular FormulaC17H13F3N4O4
Molecular Weight394.31 g/mol
Exact Mass394.09
IUPAC Namemethyl 2-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc2nnc(-c3cccc(OC(F)(F)F)c3)n2c1
InChIInChI=1S/C17H13F3N4O4/c1-27-14(25)8-21-16(26)11-5-6-13-22-23-15(24(13)9-11)10-3-2-4-12(7-10)28-17(18,19)20/h2-7,9H,8H2,1H3,(H,21,26)
InChIKeyWWYBOZDKWXOITI-UHFFFAOYSA-N
XLogP2.20
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]acetate (CID 134793389) is methyl 2-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]acetate is COC(=O)CNC(=O)c1ccc2nnc(-c3cccc(OC(F)(F)F)c3)n2c1.
What is the InChIKey of methyl 2-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]acetate?
The InChIKey is WWYBOZDKWXOITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O4/c1-27-14(25)8-21-16(26)11-5-6-13-22-23-15(24(13)9-11)10-3-2-4-12(7-10)28-17(18,19)20/h2-7,9H,8H2,1H3,(H,21,26).
What are the key properties of methyl 2-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]acetate?
methyl 2-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]acetate has a molecular weight of 394.31 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]acetate is sourced from PubChem (CID 134793389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).