1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(1-fluoroethenyl)hexa-3,5-dien-1-one

C16H18F4N4O — CID 123573784

IUPAC1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(1-fluoroethenyl)hexa-3,5-dien-1-one
SMILESC=CC=C(CC(=O)N1Cc2nnc(C(F)(F)F)n2C(C)(C)C1)C(=C)F
InChIInChI=1S/C16H18F4N4O/c1-5-6-11(10(2)17)7-13(25)23-8-12-21-22-14(16(18,19)20)24(12)15(3,4)9-23/h5-6H,1-2,7-9H2,3-4H3
InChIKeyVBADTGXPEVKLKR-UHFFFAOYSA-N
MW358.34 g/mol
LogP3.36
Rot. Bonds4

About 1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(1-fluoroethenyl)hexa-3,5-dien-1-one

1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(1-fluoroethenyl)hexa-3,5-dien-1-one (PubChem CID 123573784) has the molecular formula C16H18F4N4O and a molecular weight of 358.34 g/mol. Its IUPAC name is 1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(1-fluoroethenyl)hexa-3,5-dien-1-one.

Molecular Properties

Compound Name1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(1-fluoroethenyl)hexa-3,5-dien-1-one
PubChem CID123573784
Molecular FormulaC16H18F4N4O
Molecular Weight358.34 g/mol
Exact Mass358.14
IUPAC Name1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(1-fluoroethenyl)hexa-3,5-dien-1-one
SMILESC=CC=C(CC(=O)N1Cc2nnc(C(F)(F)F)n2C(C)(C)C1)C(=C)F
InChIInChI=1S/C16H18F4N4O/c1-5-6-11(10(2)17)7-13(25)23-8-12-21-22-14(16(18,19)20)24(12)15(3,4)9-23/h5-6H,1-2,7-9H2,3-4H3
InChIKeyVBADTGXPEVKLKR-UHFFFAOYSA-N
XLogP3.36
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(1-fluoroethenyl)hexa-3,5-dien-1-one with MolForge

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Related Compounds

(3R,5E,7E)-3-amino-5-ethenyl-6,8,9-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]nona-5,7-dien-1-one
CID 88870726
(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
(6E,8E)-7,8,10-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]undeca-6,8,10-triene-1,3-dione
CID 118476140
1-[5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(1-fluoroethenyl)hexa-3,5-dien-1-one
CID 123302916
CID 142943154
CID 142943154
CID 143324042
CID 143324042
(E,5E)-3-amino-5-ethylidene-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]oct-6-en-1-one
CID 144164404
3-amino-4-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
CID 144649425
(3R)-3-amino-4-(4,5,7-trifluorocyclohepta-1,4,6-trien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
CID 147220187
4-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione
CID 147935964
(5E)-6-fluoro-3-imino-8-methyl-5-[(E)-prop-1-enyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]nona-5,7-dien-1-one
CID 167096811
(E,5Z)-6,8-difluoro-5-(2-fluoropropylidene)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-ene-1,3-dione
CID 142943155

Frequently Asked Questions

What is the IUPAC name of 1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(1-fluoroethenyl)hexa-3,5-dien-1-one?
The IUPAC name of 1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(1-fluoroethenyl)hexa-3,5-dien-1-one (CID 123573784) is 1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(1-fluoroethenyl)hexa-3,5-dien-1-one.
What is the SMILES notation for 1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(1-fluoroethenyl)hexa-3,5-dien-1-one?
The canonical SMILES for 1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(1-fluoroethenyl)hexa-3,5-dien-1-one is C=CC=C(CC(=O)N1Cc2nnc(C(F)(F)F)n2C(C)(C)C1)C(=C)F.
What is the InChIKey of 1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(1-fluoroethenyl)hexa-3,5-dien-1-one?
The InChIKey is VBADTGXPEVKLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4N4O/c1-5-6-11(10(2)17)7-13(25)23-8-12-21-22-14(16(18,19)20)24(12)15(3,4)9-23/h5-6H,1-2,7-9H2,3-4H3.
What are the key properties of 1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(1-fluoroethenyl)hexa-3,5-dien-1-one?
1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(1-fluoroethenyl)hexa-3,5-dien-1-one has a molecular weight of 358.34 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(1-fluoroethenyl)hexa-3,5-dien-1-one is sourced from PubChem (CID 123573784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).