methyl (E)-4-oxo-4-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]but-2-enoate

C13H15F3N4O3 — CID 146099553

IUPACmethyl (E)-4-oxo-4-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]but-2-enoate
SMILESCOC(=O)/C=C/C(=O)NCc1nnc2n1CCC(C(F)(F)F)C2
InChIInChI=1S/C13H15F3N4O3/c1-23-12(22)3-2-11(21)17-7-10-19-18-9-6-8(13(14,15)16)4-5-20(9)10/h2-3,8H,4-7H2,1H3,(H,17,21)/b3-2+
InChIKeyLLWWLCCRRUBPHH-NSCUHMNNSA-N
MW332.28 g/mol
LogP0.75
Rot. Bonds4

About methyl (E)-4-oxo-4-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]but-2-enoate

methyl (E)-4-oxo-4-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]but-2-enoate (PubChem CID 146099553) has the molecular formula C13H15F3N4O3 and a molecular weight of 332.28 g/mol. Its IUPAC name is methyl (E)-4-oxo-4-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-oxo-4-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]but-2-enoate
PubChem CID146099553
Molecular FormulaC13H15F3N4O3
Molecular Weight332.28 g/mol
Exact Mass332.11
IUPAC Namemethyl (E)-4-oxo-4-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]but-2-enoate
SMILESCOC(=O)/C=C/C(=O)NCc1nnc2n1CCC(C(F)(F)F)C2
InChIInChI=1S/C13H15F3N4O3/c1-23-12(22)3-2-11(21)17-7-10-19-18-9-6-8(13(14,15)16)4-5-20(9)10/h2-3,8H,4-7H2,1H3,(H,17,21)/b3-2+
InChIKeyLLWWLCCRRUBPHH-NSCUHMNNSA-N
XLogP0.75
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-oxo-4-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]but-2-enoate?
The IUPAC name of methyl (E)-4-oxo-4-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]but-2-enoate (CID 146099553) is methyl (E)-4-oxo-4-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-oxo-4-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]but-2-enoate?
The canonical SMILES for methyl (E)-4-oxo-4-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]but-2-enoate is COC(=O)/C=C/C(=O)NCc1nnc2n1CCC(C(F)(F)F)C2.
What is the InChIKey of methyl (E)-4-oxo-4-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]but-2-enoate?
The InChIKey is LLWWLCCRRUBPHH-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H15F3N4O3/c1-23-12(22)3-2-11(21)17-7-10-19-18-9-6-8(13(14,15)16)4-5-20(9)10/h2-3,8H,4-7H2,1H3,(H,17,21)/b3-2+.
What are the key properties of methyl (E)-4-oxo-4-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]but-2-enoate?
methyl (E)-4-oxo-4-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]but-2-enoate has a molecular weight of 332.28 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-oxo-4-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]but-2-enoate is sourced from PubChem (CID 146099553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).