(3Z,5E)-6-ethoxy-3-(1-fluoroethenyl)-1-[8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hepta-3,5-dien-1-one

C18H22F4N4O2 — CID 89036953

IUPAC(3Z,5E)-6-ethoxy-3-(1-fluoroethenyl)-1-[8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hepta-3,5-dien-1-one
SMILESC=C(F)/C(=C\C=C(/C)OCC)CC(=O)N1CCn2nc(C(F)(F)F)nc2C1C
InChIInChI=1S/C18H22F4N4O2/c1-5-28-11(2)6-7-14(12(3)19)10-15(27)25-8-9-26-16(13(25)4)23-17(24-26)18(20,21)22/h6-7,13H,3,5,8-10H2,1-2,4H3/b11-6+,14-7-
InChIKeyLGFNQMRMMTZDAZ-NEKRZKMOSA-N
MW402.39 g/mol
LogP3.94
Rot. Bonds6

About (3Z,5E)-6-ethoxy-3-(1-fluoroethenyl)-1-[8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hepta-3,5-dien-1-one

(3Z,5E)-6-ethoxy-3-(1-fluoroethenyl)-1-[8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hepta-3,5-dien-1-one (PubChem CID 89036953) has the molecular formula C18H22F4N4O2 and a molecular weight of 402.39 g/mol. Its IUPAC name is (3Z,5E)-6-ethoxy-3-(1-fluoroethenyl)-1-[8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hepta-3,5-dien-1-one.

Molecular Properties

Compound Name(3Z,5E)-6-ethoxy-3-(1-fluoroethenyl)-1-[8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hepta-3,5-dien-1-one
PubChem CID89036953
Molecular FormulaC18H22F4N4O2
Molecular Weight402.39 g/mol
Exact Mass402.17
IUPAC Name(3Z,5E)-6-ethoxy-3-(1-fluoroethenyl)-1-[8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hepta-3,5-dien-1-one
SMILESC=C(F)/C(=C\C=C(/C)OCC)CC(=O)N1CCn2nc(C(F)(F)F)nc2C1C
InChIInChI=1S/C18H22F4N4O2/c1-5-28-11(2)6-7-14(12(3)19)10-15(27)25-8-9-26-16(13(25)4)23-17(24-26)18(20,21)22/h6-7,13H,3,5,8-10H2,1-2,4H3/b11-6+,14-7-
InChIKeyLGFNQMRMMTZDAZ-NEKRZKMOSA-N
XLogP3.94
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-6-ethoxy-3-(1-fluoroethenyl)-1-[8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hepta-3,5-dien-1-one?
The IUPAC name of (3Z,5E)-6-ethoxy-3-(1-fluoroethenyl)-1-[8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hepta-3,5-dien-1-one (CID 89036953) is (3Z,5E)-6-ethoxy-3-(1-fluoroethenyl)-1-[8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hepta-3,5-dien-1-one.
What is the SMILES notation for (3Z,5E)-6-ethoxy-3-(1-fluoroethenyl)-1-[8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hepta-3,5-dien-1-one?
The canonical SMILES for (3Z,5E)-6-ethoxy-3-(1-fluoroethenyl)-1-[8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hepta-3,5-dien-1-one is C=C(F)/C(=C\C=C(/C)OCC)CC(=O)N1CCn2nc(C(F)(F)F)nc2C1C.
What is the InChIKey of (3Z,5E)-6-ethoxy-3-(1-fluoroethenyl)-1-[8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hepta-3,5-dien-1-one?
The InChIKey is LGFNQMRMMTZDAZ-NEKRZKMOSA-N. The full InChI is InChI=1S/C18H22F4N4O2/c1-5-28-11(2)6-7-14(12(3)19)10-15(27)25-8-9-26-16(13(25)4)23-17(24-26)18(20,21)22/h6-7,13H,3,5,8-10H2,1-2,4H3/b11-6+,14-7-.
What are the key properties of (3Z,5E)-6-ethoxy-3-(1-fluoroethenyl)-1-[8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hepta-3,5-dien-1-one?
(3Z,5E)-6-ethoxy-3-(1-fluoroethenyl)-1-[8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hepta-3,5-dien-1-one has a molecular weight of 402.39 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-6-ethoxy-3-(1-fluoroethenyl)-1-[8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hepta-3,5-dien-1-one is sourced from PubChem (CID 89036953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).