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

C72H72F9N15O6 — CID 159883204

IUPAC6-(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
SMILESCC1CN(Cc2ccccc2)CC1c1nn2c(-c3ccccc3C(F)(F)F)ncc2c(=O)[nH]1.CC1CN(Cc2ccccc2)CC1c1nnc(CN)c(=O)[nH]1.CC1CN(Cc2ccccc2)CC1c1nnc(CNC(=O)c2ccccc2C(F)(F)F)c(=O)[nH]1.O=C(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H24F3N5O2.C24H22F3N5O.C16H21N5O.C8H5F3O2/c1-15-12-32(13-16-7-3-2-4-8-16)14-18(15)21-29-23(34)20(30-31-21)11-28-22(33)17-9-5-6-10-19(17)24(25,26)27;1-15-12-31(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;1-11-8-21(9-12-5-3-2-4-6-12)10-13(11)15-18-16(22)14(7-17)19-20-15;9-8(10,11)6-4-2-1-3-5(6)7(12)13/h2-10,15,18H,11-14H2,1H3,(H,28,33)(H,29,31,34);2-11,15,18H,12-14H2,1H3,(H,29,30,33);2-6,11,13H,7-10,17H2,1H3,(H,18,20,22);1-4H,(H,12,13)
InChIKeyNTUIGHJQCPDEFD-UHFFFAOYSA-N
MW1414.45 g/mol
LogP10.95
Rot. Bonds15

About 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

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 (PubChem CID 159883204) has the molecular formula C72H72F9N15O6 and a molecular weight of 1414.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID159883204
Molecular FormulaC72H72F9N15O6
Molecular Weight1414.45 g/mol
Exact Mass1413.56
IUPAC Name6-(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
SMILESCC1CN(Cc2ccccc2)CC1c1nn2c(-c3ccccc3C(F)(F)F)ncc2c(=O)[nH]1.CC1CN(Cc2ccccc2)CC1c1nnc(CN)c(=O)[nH]1.CC1CN(Cc2ccccc2)CC1c1nnc(CNC(=O)c2ccccc2C(F)(F)F)c(=O)[nH]1.O=C(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H24F3N5O2.C24H22F3N5O.C16H21N5O.C8H5F3O2/c1-15-12-32(13-16-7-3-2-4-8-16)14-18(15)21-29-23(34)20(30-31-21)11-28-22(33)17-9-5-6-10-19(17)24(25,26)27;1-15-12-31(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;1-11-8-21(9-12-5-3-2-4-6-12)10-13(11)15-18-16(22)14(7-17)19-20-15;9-8(10,11)6-4-2-1-3-5(6)7(12)13/h2-10,15,18H,11-14H2,1H3,(H,28,33)(H,29,31,34);2-11,15,18H,12-14H2,1H3,(H,29,30,33);2-6,11,13H,7-10,17H2,1H3,(H,18,20,22);1-4H,(H,12,13)
InChIKeyNTUIGHJQCPDEFD-UHFFFAOYSA-N
XLogP10.95
TPSA282.47 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001414.45
LogP ≤ 510.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 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 with MolForge

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Related Compounds

4-[2-(3-But-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)ethyl]benzoic acid;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-4-ylmethyl)imidazo[4,5-d]pyridazin-4-one;methane;tetrakis(2,2,2-trifluoroacetic acid)
CID 158096600
7-(4,4-difluorocyclohexyl)-2-[1-[(4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(4,4-difluorocyclohexyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-fluorobenzaldehyde
CID 158345728
6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(4,4-difluorocyclohexyl)-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]-4,4-difluorocyclohexane-1-carboxamide;(2,5-dioxocyclopentyl) 4,4-difluorocyclohexane-1-carboxylate
CID 159554183
6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(4,4-difluorocyclohexyl)-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]-4,4-difluorocyclohexane-1-carboxamide;(2,5-dioxopyrrolidin-1-yl) 4,4-difluorocyclohexane-1-carboxylate;methane
CID 160324915
CID 160634168
CID 160634168
2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(trifluoromethyl)benzaldehyde
CID 161039121
2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-[2-(trifluoromethyl)phenyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one;carbanide;methane;2-(4-methylpyrrolidin-3-yl)-7-[2-(trifluoromethyl)phenyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one;palladium
CID 161100876
2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);methane;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 161335994
2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine
CID 161351151
6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(4,4-difluorocyclohexyl)-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]-4,4-difluorocyclohexane-1-carboxamide;(2,5-dioxopyrrolidin-1-yl) 4,4-difluorocyclohexane-1-carboxylate
CID 161517424
CID 161862947
CID 161862947
2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(4,4-difluorocyclohexyl)-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]-4,4-difluorocyclohexane-1-carboxamide
CID 161867658

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CN(Cc2ccccc2)CC1c1nn2c(-c3ccccc3C(F)(F)F)ncc2c(=O)[nH]1.CC1CN(Cc2ccccc2)CC1c1nnc(CN)c(=O)[nH]1.CC1CN(Cc2ccccc2)CC1c1nnc(CNC(=O)c2ccccc2C(F)(F)F)c(=O)[nH]1.O=C(O)c1ccccc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is NTUIGHJQCPDEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O2.C24H22F3N5O.C16H21N5O.C8H5F3O2/c1-15-12-32(13-16-7-3-2-4-8-16)14-18(15)21-29-23(34)20(30-31-21)11-28-22(33)17-9-5-6-10-19(17)24(25,26)27;1-15-12-31(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;1-11-8-21(9-12-5-3-2-4-6-12)10-13(11)15-18-16(22)14(7-17)19-20-15;9-8(10,11)6-4-2-1-3-5(6)7(12)13/h2-10,15,18H,11-14H2,1H3,(H,28,33)(H,29,31,34);2-11,15,18H,12-14H2,1H3,(H,29,30,33);2-6,11,13H,7-10,17H2,1H3,(H,18,20,22);1-4H,(H,12,13).
What are the key properties of 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?
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 has a molecular weight of 1414.45 g/mol, XLogP of 10.95, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159883204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).