6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(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]-2-methylbenzamide;2-methylbenzoic acid

C72H81N15O6 — CID 157199298

IUPAC6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(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]-2-methylbenzamide;2-methylbenzoic acid
SMILESCC1CN(Cc2ccccc2)CC1c1nnc(CN)c(=O)[nH]1.Cc1ccccc1-c1ncc2c(=O)[nH]c(C3CN(Cc4ccccc4)CC3C)nn12.Cc1ccccc1C(=O)NCc1nnc(C2CN(Cc3ccccc3)CC2C)[nH]c1=O.Cc1ccccc1C(=O)O
InChIInChI=1S/C24H27N5O2.C24H25N5O.C16H21N5O.C8H8O2/c1-16-8-6-7-11-19(16)23(30)25-12-21-24(31)26-22(28-27-21)20-15-29(13-17(20)2)14-18-9-4-3-5-10-18;1-16-8-6-7-11-19(16)23-25-12-21-24(30)26-22(27-29(21)23)20-15-28(13-17(20)2)14-18-9-4-3-5-10-18;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;1-6-4-2-3-5-7(6)8(9)10/h3-11,17,20H,12-15H2,1-2H3,(H,25,30)(H,26,28,31);3-12,17,20H,13-15H2,1-2H3,(H,26,27,30);2-6,11,13H,7-10,17H2,1H3,(H,18,20,22);2-5H,1H3,(H,9,10)
InChIKeyAQPPTZZEVVMIPD-UHFFFAOYSA-N
MW1252.54 g/mol
LogP8.82
Rot. Bonds15

About 6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(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]-2-methylbenzamide;2-methylbenzoic acid

6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(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]-2-methylbenzamide;2-methylbenzoic acid (PubChem CID 157199298) has the molecular formula C72H81N15O6 and a molecular weight of 1252.54 g/mol. Its IUPAC name is 6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(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]-2-methylbenzamide;2-methylbenzoic acid.

Molecular Properties

Compound Name6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(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]-2-methylbenzamide;2-methylbenzoic acid
PubChem CID157199298
Molecular FormulaC72H81N15O6
Molecular Weight1252.54 g/mol
Exact Mass1251.65
IUPAC Name6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(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]-2-methylbenzamide;2-methylbenzoic acid
SMILESCC1CN(Cc2ccccc2)CC1c1nnc(CN)c(=O)[nH]1.Cc1ccccc1-c1ncc2c(=O)[nH]c(C3CN(Cc4ccccc4)CC3C)nn12.Cc1ccccc1C(=O)NCc1nnc(C2CN(Cc3ccccc3)CC2C)[nH]c1=O.Cc1ccccc1C(=O)O
InChIInChI=1S/C24H27N5O2.C24H25N5O.C16H21N5O.C8H8O2/c1-16-8-6-7-11-19(16)23(30)25-12-21-24(31)26-22(28-27-21)20-15-29(13-17(20)2)14-18-9-4-3-5-10-18;1-16-8-6-7-11-19(16)23-25-12-21-24(30)26-22(27-29(21)23)20-15-28(13-17(20)2)14-18-9-4-3-5-10-18;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;1-6-4-2-3-5-7(6)8(9)10/h3-11,17,20H,12-15H2,1-2H3,(H,25,30)(H,26,28,31);3-12,17,20H,13-15H2,1-2H3,(H,26,27,30);2-6,11,13H,7-10,17H2,1H3,(H,18,20,22);2-5H,1H3,(H,9,10)
InChIKeyAQPPTZZEVVMIPD-UHFFFAOYSA-N
XLogP8.82
TPSA282.47 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001252.54
LogP ≤ 58.82
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;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(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]-2-methylbenzamide;2-methylbenzoic acid with MolForge

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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
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
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
2-[(2S)-1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid
CID 59372549
2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid
CID 59668727
2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid
CID 59669037
5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoic acid
CID 67146828
(3R)-3-[[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-4-phenylbutanoic acid
CID 67233574
3-[[2-Butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-4-phenylbutanoic acid
CID 67390838
(3R)-3-[[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-4-phenylbutanoic acid
CID 67390888
3-[[2-Butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-4-phenylbutanoic acid
CID 67390890
[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
CID 67464727

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;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(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]-2-methylbenzamide;2-methylbenzoic acid?
The IUPAC name of 6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(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]-2-methylbenzamide;2-methylbenzoic acid (CID 157199298) is 6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(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]-2-methylbenzamide;2-methylbenzoic acid.
What is the SMILES notation for 6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(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]-2-methylbenzamide;2-methylbenzoic acid?
The canonical SMILES for 6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(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]-2-methylbenzamide;2-methylbenzoic acid is CC1CN(Cc2ccccc2)CC1c1nnc(CN)c(=O)[nH]1.Cc1ccccc1-c1ncc2c(=O)[nH]c(C3CN(Cc4ccccc4)CC3C)nn12.Cc1ccccc1C(=O)NCc1nnc(C2CN(Cc3ccccc3)CC2C)[nH]c1=O.Cc1ccccc1C(=O)O.
What is the InChIKey of 6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(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]-2-methylbenzamide;2-methylbenzoic acid?
The InChIKey is AQPPTZZEVVMIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2.C24H25N5O.C16H21N5O.C8H8O2/c1-16-8-6-7-11-19(16)23(30)25-12-21-24(31)26-22(28-27-21)20-15-29(13-17(20)2)14-18-9-4-3-5-10-18;1-16-8-6-7-11-19(16)23-25-12-21-24(30)26-22(27-29(21)23)20-15-28(13-17(20)2)14-18-9-4-3-5-10-18;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;1-6-4-2-3-5-7(6)8(9)10/h3-11,17,20H,12-15H2,1-2H3,(H,25,30)(H,26,28,31);3-12,17,20H,13-15H2,1-2H3,(H,26,27,30);2-6,11,13H,7-10,17H2,1H3,(H,18,20,22);2-5H,1H3,(H,9,10).
What are the key properties of 6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(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]-2-methylbenzamide;2-methylbenzoic acid?
6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(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]-2-methylbenzamide;2-methylbenzoic acid has a molecular weight of 1252.54 g/mol, XLogP of 8.82, 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;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(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]-2-methylbenzamide;2-methylbenzoic acid is sourced from PubChem (CID 157199298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).