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

C16H18F4N4O — CID 123302916

IUPAC1-[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
SMILESC=CC=C(CC(=O)N1CC(C)n2c(nnc2C(F)(F)F)C1C)C(=C)F
InChIInChI=1S/C16H18F4N4O/c1-5-6-12(10(3)17)7-13(25)23-8-9(2)24-14(11(23)4)21-22-15(24)16(18,19)20/h5-6,9,11H,1,3,7-8H2,2,4H3
InChIKeyTZXMQGPTGRGLAU-UHFFFAOYSA-N
MW358.34 g/mol
LogP3.75
Rot. Bonds4

About 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

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 (PubChem CID 123302916) has the molecular formula C16H18F4N4O and a molecular weight of 358.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID123302916
Molecular FormulaC16H18F4N4O
Molecular Weight358.34 g/mol
Exact Mass358.14
IUPAC Name1-[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
SMILESC=CC=C(CC(=O)N1CC(C)n2c(nnc2C(F)(F)F)C1C)C(=C)F
InChIInChI=1S/C16H18F4N4O/c1-5-6-12(10(3)17)7-13(25)23-8-9(2)24-14(11(23)4)21-22-15(24)16(18,19)20/h5-6,9,11H,1,3,7-8H2,2,4H3
InChIKeyTZXMQGPTGRGLAU-UHFFFAOYSA-N
XLogP3.75
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 ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC=C(CC(=O)N1CC(C)n2c(nnc2C(F)(F)F)C1C)C(=C)F.
What is the InChIKey of 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?
The InChIKey is TZXMQGPTGRGLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4N4O/c1-5-6-12(10(3)17)7-13(25)23-8-9(2)24-14(11(23)4)21-22-15(24)16(18,19)20/h5-6,9,11H,1,3,7-8H2,2,4H3.
What are the key properties of 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?
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 has a molecular weight of 358.34 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123302916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).