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

C12H18F3N5O — CID 78998720

IUPAC2-(tert-butylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
SMILESCC(C)(C)NCC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H18F3N5O/c1-11(2,3)16-6-9(21)19-4-5-20-8(7-19)17-18-10(20)12(13,14)15/h16H,4-7H2,1-3H3
InChIKeyJMWPPQXFEZNDSU-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.03
Rot. Bonds2

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

2-(tert-butylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone (PubChem CID 78998720) has the molecular formula C12H18F3N5O and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone.

Molecular Properties

Compound Name2-(tert-butylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
PubChem CID78998720
Molecular FormulaC12H18F3N5O
Molecular Weight305.30 g/mol
Exact Mass305.15
IUPAC Name2-(tert-butylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
SMILESCC(C)(C)NCC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H18F3N5O/c1-11(2,3)16-6-9(21)19-4-5-20-8(7-19)17-18-10(20)12(13,14)15/h16H,4-7H2,1-3H3
InChIKeyJMWPPQXFEZNDSU-UHFFFAOYSA-N
XLogP1.03
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
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
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
N-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
CID 136580102
N-(1,3-difluoro-2-methylpropan-2-yl)-5-(dimethylamino)-4-methyl-1,2,4-triazole-3-carboxamide
CID 14772881
2-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
CID 57906455
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
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
1-Propanone, 1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-2,2-dimethyl-
CID 64593227

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The IUPAC name of 2-(tert-butylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone (CID 78998720) is 2-(tert-butylamino)-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-(tert-butylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The canonical SMILES for 2-(tert-butylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone is CC(C)(C)NCC(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 2-(tert-butylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The InChIKey is JMWPPQXFEZNDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O/c1-11(2,3)16-6-9(21)19-4-5-20-8(7-19)17-18-10(20)12(13,14)15/h16H,4-7H2,1-3H3.
What are the key properties of 2-(tert-butylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
2-(tert-butylamino)-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, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone is sourced from PubChem (CID 78998720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).