2-(prop-2-enylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone

C11H14F3N5O — CID 79280064

IUPAC2-(prop-2-enylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
SMILESC=CCNCC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H14F3N5O/c1-2-3-15-6-9(20)18-4-5-19-8(7-18)16-17-10(19)11(12,13)14/h2,15H,1,3-7H2
InChIKeyIUCDKHXFNJBIKE-UHFFFAOYSA-N
MW289.26 g/mol
LogP0.41
Rot. Bonds4

About 2-(prop-2-enylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone

2-(prop-2-enylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone (PubChem CID 79280064) has the molecular formula C11H14F3N5O and a molecular weight of 289.26 g/mol. Its IUPAC name is 2-(prop-2-enylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone.

Molecular Properties

Compound Name2-(prop-2-enylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
PubChem CID79280064
Molecular FormulaC11H14F3N5O
Molecular Weight289.26 g/mol
Exact Mass289.12
IUPAC Name2-(prop-2-enylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
SMILESC=CCNCC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H14F3N5O/c1-2-3-15-6-9(20)18-4-5-19-8(7-18)16-17-10(19)11(12,13)14/h2,15H,1,3-7H2
InChIKeyIUCDKHXFNJBIKE-UHFFFAOYSA-N
XLogP0.41
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The IUPAC name of 2-(prop-2-enylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone (CID 79280064) is 2-(prop-2-enylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone.
What is the SMILES notation for 2-(prop-2-enylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The canonical SMILES for 2-(prop-2-enylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone is C=CCNCC(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 2-(prop-2-enylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The InChIKey is IUCDKHXFNJBIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5O/c1-2-3-15-6-9(20)18-4-5-19-8(7-18)16-17-10(19)11(12,13)14/h2,15H,1,3-7H2.
What are the key properties of 2-(prop-2-enylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
2-(prop-2-enylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone has a molecular weight of 289.26 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone is sourced from PubChem (CID 79280064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).