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

C12H18F3N5O — CID 64575214

IUPAC2-(butan-2-ylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
SMILESCCC(C)NCC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H18F3N5O/c1-3-8(2)16-6-10(21)19-4-5-20-9(7-19)17-18-11(20)12(13,14)15/h8,16H,3-7H2,1-2H3
InChIKeyNKJBCUAEIMBXNE-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.03
Rot. Bonds4

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

2-(butan-2-ylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone (PubChem CID 64575214) has the molecular formula C12H18F3N5O and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone.

Molecular Properties

Compound Name2-(butan-2-ylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
PubChem CID64575214
Molecular FormulaC12H18F3N5O
Molecular Weight305.30 g/mol
Exact Mass305.15
IUPAC Name2-(butan-2-ylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
SMILESCCC(C)NCC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H18F3N5O/c1-3-8(2)16-6-10(21)19-4-5-20-9(7-19)17-18-11(20)12(13,14)15/h8,16H,3-7H2,1-2H3
InChIKeyNKJBCUAEIMBXNE-UHFFFAOYSA-N
XLogP1.03
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US10894794, Comp. Code No. GLP-140
CID 96445883
6-methyl-3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
CID 69363923
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
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
1-[2-(5,6,7,8-Tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 118740590
3-(aminomethyl)-5H,6H,7H,8H-(1,2,4)triazolo(4,3-a)pyrazin-8-one hydrochloride
CID 126836947
3-[(methylamino)methyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-8-one dihydrochloride
CID 126836949
3-(2-aminoethyl)-7-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-8-one dihydrochloride
CID 126836957
N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 47228579
1-(2-(5,6,7,8-Tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl)ethanone
CID 66509713
N'-{[(2S,4S)-4-fluoro-1-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)pyrrolidin-2-yl]methyl}-N,N-dimethylurea
CID 70773852

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The IUPAC name of 2-(butan-2-ylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone (CID 64575214) is 2-(butan-2-ylamino)-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-(butan-2-ylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The canonical SMILES for 2-(butan-2-ylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone is CCC(C)NCC(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 2-(butan-2-ylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The InChIKey is NKJBCUAEIMBXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O/c1-3-8(2)16-6-10(21)19-4-5-20-9(7-19)17-18-11(20)12(13,14)15/h8,16H,3-7H2,1-2H3.
What are the key properties of 2-(butan-2-ylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
2-(butan-2-ylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone has a molecular weight of 305.30 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone is sourced from PubChem (CID 64575214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).