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

C11H14F3N5O — CID 64576178

IUPAC2-(cyclopropylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
SMILESO=C(CNC1CC1)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H14F3N5O/c12-11(13,14)10-17-16-8-6-18(3-4-19(8)10)9(20)5-15-7-1-2-7/h7,15H,1-6H2
InChIKeyMDPHQJLSFNMCMH-UHFFFAOYSA-N
MW289.26 g/mol
LogP0.39
Rot. Bonds3

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

2-(cyclopropylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone (PubChem CID 64576178) has the molecular formula C11H14F3N5O and a molecular weight of 289.26 g/mol. Its IUPAC name is 2-(cyclopropylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone.

Molecular Properties

Compound Name2-(cyclopropylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
PubChem CID64576178
Molecular FormulaC11H14F3N5O
Molecular Weight289.26 g/mol
Exact Mass289.12
IUPAC Name2-(cyclopropylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
SMILESO=C(CNC1CC1)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H14F3N5O/c12-11(13,14)10-17-16-8-6-18(3-4-19(8)10)9(20)5-15-7-1-2-7/h7,15H,1-6H2
InChIKeyMDPHQJLSFNMCMH-UHFFFAOYSA-N
XLogP0.39
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US10894794, Comp. Code No. GLP-140
CID 96445883
2-[cyclopropyl(methyl)amino]-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
CID 53570704
3-(5,6,7,8-Tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 72123146
3-(aminomethyl)-5H,6H,7H,8H-(1,2,4)triazolo(4,3-a)pyrazin-8-one hydrochloride
CID 126836947
N-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
CID 136580102
1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
CID 59638567
3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
CID 64576939
2-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 64576946
2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetamide
CID 64579223
2-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetamide
CID 67289694
3-(trifluoromethyl)-6,7-dihydro[1,2,4]triazolo[4,3-a]pyrazin-8(5H)-one
CID 68520577
2-amino-3,3-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
CID 68918358

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The IUPAC name of 2-(cyclopropylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone (CID 64576178) is 2-(cyclopropylamino)-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-(cyclopropylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The canonical SMILES for 2-(cyclopropylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone is O=C(CNC1CC1)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 2-(cyclopropylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The InChIKey is MDPHQJLSFNMCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5O/c12-11(13,14)10-17-16-8-6-18(3-4-19(8)10)9(20)5-15-7-1-2-7/h7,15H,1-6H2.
What are the key properties of 2-(cyclopropylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
2-(cyclopropylamino)-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 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone is sourced from PubChem (CID 64576178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).