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

C13H23F3N4O — CID 144900054

IUPACethane;propane;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
SMILESCC.CC(=O)N1CCn2c(nnc2C(F)(F)F)C1.CCC
InChIInChI=1S/C8H9F3N4O.C3H8.C2H6/c1-5(16)14-2-3-15-6(4-14)12-13-7(15)8(9,10)11;1-3-2;1-2/h2-4H2,1H3;3H2,1-2H3;1-2H3
InChIKeyALEMRNWBRCXWAS-UHFFFAOYSA-N
MW308.35 g/mol
LogP3.10
Rot. Bonds

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

ethane;propane;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone (PubChem CID 144900054) has the molecular formula C13H23F3N4O and a molecular weight of 308.35 g/mol. Its IUPAC name is ethane;propane;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone.

Molecular Properties

Compound Nameethane;propane;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
PubChem CID144900054
Molecular FormulaC13H23F3N4O
Molecular Weight308.35 g/mol
Exact Mass308.18
IUPAC Nameethane;propane;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
SMILESCC.CC(=O)N1CCn2c(nnc2C(F)(F)F)C1.CCC
InChIInChI=1S/C8H9F3N4O.C3H8.C2H6/c1-5(16)14-2-3-15-6(4-14)12-13-7(15)8(9,10)11;1-3-2;1-2/h2-4H2,1H3;3H2,1-2H3;1-2H3
InChIKeyALEMRNWBRCXWAS-UHFFFAOYSA-N
XLogP3.10
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(diethylamino)-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
CID 53567422
2-[cyclopropyl(methyl)amino]-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
CID 53570704
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 72114194
7-(tert-Butoxycarbonyl)-5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine
CID 24777309
tert-butyl (6R)-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 24777574
Tert-butyl 3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-A]pyrazine-7(8H)-carboxylate
CID 24777687
3-(Trifluoromethyl)-7-methyl-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine
CID 45097024
2-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
CID 57906455
7-(Chloroacetyl)-3-(trifluoromethyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine
CID 57962294
7-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 58157198
1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
CID 59638567
1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 59856276

Frequently Asked Questions

What is the IUPAC name of ethane;propane;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The IUPAC name of ethane;propane;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone (CID 144900054) is ethane;propane;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone.
What is the SMILES notation for ethane;propane;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The canonical SMILES for ethane;propane;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone is CC.CC(=O)N1CCn2c(nnc2C(F)(F)F)C1.CCC.
What is the InChIKey of ethane;propane;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The InChIKey is ALEMRNWBRCXWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O.C3H8.C2H6/c1-5(16)14-2-3-15-6(4-14)12-13-7(15)8(9,10)11;1-3-2;1-2/h2-4H2,1H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;propane;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
ethane;propane;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone has a molecular weight of 308.35 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propane;1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone is sourced from PubChem (CID 144900054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).