2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-[2-(trifluoromethyl)phenyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C24H22F3N5O — CID 136621689

IUPAC2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-[2-(trifluoromethyl)phenyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2ccccc2)CC1c1nn2c(-c3ccccc3C(F)(F)F)ncc2c(=O)[nH]1
InChIInChI=1S/C24H22F3N5O/c1-15-12-31(13-16-7-3-2-4-8-16)14-18(15)21-29-23(33)20-11-28-22(32(20)30-21)17-9-5-6-10-19(17)24(25,26)27/h2-11,15,18H,12-14H2,1H3,(H,29,30,33)
InChIKeyTVAVJFTWZAYMFB-UHFFFAOYSA-N
MW453.47 g/mol
LogP4.34
Rot. Bonds4

About 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-[2-(trifluoromethyl)phenyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-[2-(trifluoromethyl)phenyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 136621689) has the molecular formula C24H22F3N5O and a molecular weight of 453.47 g/mol. Its IUPAC name is 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-[2-(trifluoromethyl)phenyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-[2-(trifluoromethyl)phenyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID136621689
Molecular FormulaC24H22F3N5O
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-[2-(trifluoromethyl)phenyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2ccccc2)CC1c1nn2c(-c3ccccc3C(F)(F)F)ncc2c(=O)[nH]1
InChIInChI=1S/C24H22F3N5O/c1-15-12-31(13-16-7-3-2-4-8-16)14-18(15)21-29-23(33)20-11-28-22(32(20)30-21)17-9-5-6-10-19(17)24(25,26)27/h2-11,15,18H,12-14H2,1H3,(H,29,30,33)
InChIKeyTVAVJFTWZAYMFB-UHFFFAOYSA-N
XLogP4.34
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]-2-(trifluoromethyl)benzamide;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-[2-(trifluoromethyl)phenyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(trifluoromethyl)benzoic acid
CID 159883204
2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136952711
2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(1-ethylsulfonylpiperidin-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-piperidin-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;methane
CID 158432315
2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136621736
6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(5-chloro-2-methylphenyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]-5-chloro-2-methylbenzamide;5-chloro-2-methylbenzoyl chloride;N,N-diethylethanamine;methane
CID 159744480
7-(1-adamantyl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]adamantane-1-carboxamide;methane
CID 157426219
2-[(4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136621747
7-(1-acetylpiperidin-4-yl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-[4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(chloromethyl)pyrimidine;methanol
CID 158917800
(3aR,9bR)-2-benzyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one
CID 11560014
(3aS,9bS)-2-benzyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one
CID 69059901
6-[4-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-3-phenyl-7H-imidazo[1,5-a]pyrazin-8-one
CID 71549461
2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-(trifluoromethyl)pyrimidine-2-carbaldehyde
CID 159558200

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-[2-(trifluoromethyl)phenyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-[2-(trifluoromethyl)phenyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 136621689) is 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-[2-(trifluoromethyl)phenyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-[2-(trifluoromethyl)phenyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-[2-(trifluoromethyl)phenyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CN(Cc2ccccc2)CC1c1nn2c(-c3ccccc3C(F)(F)F)ncc2c(=O)[nH]1.
What is the InChIKey of 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-[2-(trifluoromethyl)phenyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is TVAVJFTWZAYMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O/c1-15-12-31(13-16-7-3-2-4-8-16)14-18(15)21-29-23(33)20-11-28-22(32(20)30-21)17-9-5-6-10-19(17)24(25,26)27/h2-11,15,18H,12-14H2,1H3,(H,29,30,33).
What are the key properties of 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-[2-(trifluoromethyl)phenyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-[2-(trifluoromethyl)phenyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 453.47 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-[2-(trifluoromethyl)phenyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 136621689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).