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

C12H16F3N5O — CID 64575027

IUPAC(2-methylpyrrolidin-2-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCC1(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)CCCN1
InChIInChI=1S/C12H16F3N5O/c1-11(3-2-4-16-11)10(21)19-5-6-20-8(7-19)17-18-9(20)12(13,14)15/h16H,2-7H2,1H3
InChIKeyHHMCTGFBAMLGSH-UHFFFAOYSA-N
MW303.29 g/mol
LogP0.78
Rot. Bonds1

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

(2-methylpyrrolidin-2-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 64575027) has the molecular formula C12H16F3N5O and a molecular weight of 303.29 g/mol. Its IUPAC name is (2-methylpyrrolidin-2-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(2-methylpyrrolidin-2-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID64575027
Molecular FormulaC12H16F3N5O
Molecular Weight303.29 g/mol
Exact Mass303.13
IUPAC Name(2-methylpyrrolidin-2-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCC1(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)CCCN1
InChIInChI=1S/C12H16F3N5O/c1-11(3-2-4-16-11)10(21)19-5-6-20-8(7-19)17-18-9(20)12(13,14)15/h16H,2-7H2,1H3
InChIKeyHHMCTGFBAMLGSH-UHFFFAOYSA-N
XLogP0.78
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US10894794, Comp. Code No. GLP-140
CID 96445883
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
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
(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrrolidin-2-yl]methanone
CID 11668347
1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-4-methylpyrrolidin-2-one
CID 11952575
1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-methylpyrrolidin-2-one
CID 11952625
3-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-azabicyclo[3.1.0]hexan-2-one
CID 66969858
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
(4S)-4-amino-5-oxo-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanamide
CID 69567211
(4S)-4-amino-5-oxo-5-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanamide
CID 69572708
1-[1-(aminomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]-4-methylpyrrolidin-2-one
CID 70293943
(3S,5S)-5-[(2R)-2-methylpyrrolidine-1-carbonyl]-3-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]pyrrolidin-2-one
CID 117900501

Frequently Asked Questions

What is the IUPAC name of (2-methylpyrrolidin-2-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of (2-methylpyrrolidin-2-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 64575027) is (2-methylpyrrolidin-2-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for (2-methylpyrrolidin-2-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for (2-methylpyrrolidin-2-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is CC1(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)CCCN1.
What is the InChIKey of (2-methylpyrrolidin-2-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is HHMCTGFBAMLGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5O/c1-11(3-2-4-16-11)10(21)19-5-6-20-8(7-19)17-18-9(20)12(13,14)15/h16H,2-7H2,1H3.
What are the key properties of (2-methylpyrrolidin-2-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
(2-methylpyrrolidin-2-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 303.29 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpyrrolidin-2-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 64575027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).