methyl (E)-3-[3-methoxy-4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]prop-2-enoate

C17H13F3N4O4 — CID 24651571

IUPACmethyl (E)-3-[3-methoxy-4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Oc2ccc3nnc(C(F)(F)F)n3n2)c(OC)c1
InChIInChI=1S/C17H13F3N4O4/c1-26-12-9-10(4-8-15(25)27-2)3-5-11(12)28-14-7-6-13-21-22-16(17(18,19)20)24(13)23-14/h3-9H,1-2H3/b8-4+
InChIKeyXWSYUJSDWDOSSZ-XBXARRHUSA-N
MW394.31 g/mol
LogP3.13
Rot. Bonds5

About methyl (E)-3-[3-methoxy-4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]prop-2-enoate

methyl (E)-3-[3-methoxy-4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]prop-2-enoate (PubChem CID 24651571) has the molecular formula C17H13F3N4O4 and a molecular weight of 394.31 g/mol. Its IUPAC name is methyl (E)-3-[3-methoxy-4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-methoxy-4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]prop-2-enoate
PubChem CID24651571
Molecular FormulaC17H13F3N4O4
Molecular Weight394.31 g/mol
Exact Mass394.09
IUPAC Namemethyl (E)-3-[3-methoxy-4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Oc2ccc3nnc(C(F)(F)F)n3n2)c(OC)c1
InChIInChI=1S/C17H13F3N4O4/c1-26-12-9-10(4-8-15(25)27-2)3-5-11(12)28-14-7-6-13-21-22-16(17(18,19)20)24(13)23-14/h3-9H,1-2H3/b8-4+
InChIKeyXWSYUJSDWDOSSZ-XBXARRHUSA-N
XLogP3.13
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[3-methoxy-4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(difluoromethyl)-6-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133424790
methyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate
CID 168878232
methyl (E)-3-[3-methoxy-4-[4-(trifluoromethyl)phenyl]sulfonyloxyphenyl]prop-2-enoate
CID 36585906
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate
CID 36828339
methyl 3-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoate
CID 175130473
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 74852248
methyl (E)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 16764845
methyl (E)-3-[4-(2-acetamidoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 97034323
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-methoxy-4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-methoxy-4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]prop-2-enoate (CID 24651571) is methyl (E)-3-[3-methoxy-4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-methoxy-4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-methoxy-4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(Oc2ccc3nnc(C(F)(F)F)n3n2)c(OC)c1.
What is the InChIKey of methyl (E)-3-[3-methoxy-4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]prop-2-enoate?
The InChIKey is XWSYUJSDWDOSSZ-XBXARRHUSA-N. The full InChI is InChI=1S/C17H13F3N4O4/c1-26-12-9-10(4-8-15(25)27-2)3-5-11(12)28-14-7-6-13-21-22-16(17(18,19)20)24(13)23-14/h3-9H,1-2H3/b8-4+.
What are the key properties of methyl (E)-3-[3-methoxy-4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]prop-2-enoate?
methyl (E)-3-[3-methoxy-4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]prop-2-enoate has a molecular weight of 394.31 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-methoxy-4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]prop-2-enoate is sourced from PubChem (CID 24651571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).