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-fluorophenyl)-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-fluorobenzamide;4-fluorobenzoic acid;methane

C70H76F3N15O6 — CID 158832713

IUPAC6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(4-fluorophenyl)-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-fluorobenzamide;4-fluorobenzoic acid;methane
SMILESC.CC1CN(Cc2ccccc2)CC1c1nn2c(-c3ccc(F)cc3)ncc2c(=O)[nH]1.CC1CN(Cc2ccccc2)CC1c1nnc(CN)c(=O)[nH]1.CC1CN(Cc2ccccc2)CC1c1nnc(CNC(=O)c2ccc(F)cc2)c(=O)[nH]1.O=C(O)c1ccc(F)cc1
InChIInChI=1S/C23H24FN5O2.C23H22FN5O.C16H21N5O.C7H5FO2.CH4/c1-15-12-29(13-16-5-3-2-4-6-16)14-19(15)21-26-23(31)20(27-28-21)11-25-22(30)17-7-9-18(24)10-8-17;1-15-12-28(13-16-5-3-2-4-6-16)14-19(15)21-26-23(30)20-11-25-22(29(20)27-21)17-7-9-18(24)10-8-17;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;8-6-3-1-5(2-4-6)7(9)10;/h2-10,15,19H,11-14H2,1H3,(H,25,30)(H,26,28,31);2-11,15,19H,12-14H2,1H3,(H,26,27,30);2-6,11,13H,7-10,17H2,1H3,(H,18,20,22);1-4H,(H,9,10);1H4
InChIKeyIXGCECRTMBYHEX-UHFFFAOYSA-N
MW1280.47 g/mol
LogP8.95
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-(4-fluorophenyl)-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-fluorobenzamide;4-fluorobenzoic acid;methane

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-fluorophenyl)-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-fluorobenzamide;4-fluorobenzoic acid;methane (PubChem CID 158832713) has the molecular formula C70H76F3N15O6 and a molecular weight of 1280.47 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-(4-fluorophenyl)-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-fluorobenzamide;4-fluorobenzoic acid;methane.

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-(4-fluorophenyl)-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-fluorobenzamide;4-fluorobenzoic acid;methane
PubChem CID158832713
Molecular FormulaC70H76F3N15O6
Molecular Weight1280.47 g/mol
Exact Mass1279.61
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-(4-fluorophenyl)-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-fluorobenzamide;4-fluorobenzoic acid;methane
SMILESC.CC1CN(Cc2ccccc2)CC1c1nn2c(-c3ccc(F)cc3)ncc2c(=O)[nH]1.CC1CN(Cc2ccccc2)CC1c1nnc(CN)c(=O)[nH]1.CC1CN(Cc2ccccc2)CC1c1nnc(CNC(=O)c2ccc(F)cc2)c(=O)[nH]1.O=C(O)c1ccc(F)cc1
InChIInChI=1S/C23H24FN5O2.C23H22FN5O.C16H21N5O.C7H5FO2.CH4/c1-15-12-29(13-16-5-3-2-4-6-16)14-19(15)21-26-23(31)20(27-28-21)11-25-22(30)17-7-9-18(24)10-8-17;1-15-12-28(13-16-5-3-2-4-6-16)14-19(15)21-26-23(30)20-11-25-22(29(20)27-21)17-7-9-18(24)10-8-17;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;8-6-3-1-5(2-4-6)7(9)10;/h2-10,15,19H,11-14H2,1H3,(H,25,30)(H,26,28,31);2-11,15,19H,12-14H2,1H3,(H,26,27,30);2-6,11,13H,7-10,17H2,1H3,(H,18,20,22);1-4H,(H,9,10);1H4
InChIKeyIXGCECRTMBYHEX-UHFFFAOYSA-N
XLogP8.95
TPSA282.47 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001280.47
LogP ≤ 58.95
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;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(4-fluorophenyl)-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-fluorobenzamide;4-fluorobenzoic acid;methane with MolForge

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Related Compounds

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;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
CID 160634168
CID 160634168
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
2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1-ethylimidazole-4-carboxylic acid
CID 90122046
2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1-methylimidazole-4-carboxylic acid
CID 90122056
1-benzyl-2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid
CID 90122096
1-benzyl-2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid
CID 90122212

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-(4-fluorophenyl)-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-fluorobenzamide;4-fluorobenzoic acid;methane?
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-(4-fluorophenyl)-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-fluorobenzamide;4-fluorobenzoic acid;methane (CID 158832713) 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-(4-fluorophenyl)-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-fluorobenzamide;4-fluorobenzoic acid;methane.
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-(4-fluorophenyl)-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-fluorobenzamide;4-fluorobenzoic acid;methane?
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-(4-fluorophenyl)-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-fluorobenzamide;4-fluorobenzoic acid;methane is C.CC1CN(Cc2ccccc2)CC1c1nn2c(-c3ccc(F)cc3)ncc2c(=O)[nH]1.CC1CN(Cc2ccccc2)CC1c1nnc(CN)c(=O)[nH]1.CC1CN(Cc2ccccc2)CC1c1nnc(CNC(=O)c2ccc(F)cc2)c(=O)[nH]1.O=C(O)c1ccc(F)cc1.
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-(4-fluorophenyl)-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-fluorobenzamide;4-fluorobenzoic acid;methane?
The InChIKey is IXGCECRTMBYHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2.C23H22FN5O.C16H21N5O.C7H5FO2.CH4/c1-15-12-29(13-16-5-3-2-4-6-16)14-19(15)21-26-23(31)20(27-28-21)11-25-22(30)17-7-9-18(24)10-8-17;1-15-12-28(13-16-5-3-2-4-6-16)14-19(15)21-26-23(30)20-11-25-22(29(20)27-21)17-7-9-18(24)10-8-17;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;8-6-3-1-5(2-4-6)7(9)10;/h2-10,15,19H,11-14H2,1H3,(H,25,30)(H,26,28,31);2-11,15,19H,12-14H2,1H3,(H,26,27,30);2-6,11,13H,7-10,17H2,1H3,(H,18,20,22);1-4H,(H,9,10);1H4.
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-(4-fluorophenyl)-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-fluorobenzamide;4-fluorobenzoic acid;methane?
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-fluorophenyl)-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-fluorobenzamide;4-fluorobenzoic acid;methane has a molecular weight of 1280.47 g/mol, XLogP of 8.95, 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;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(4-fluorophenyl)-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-fluorobenzamide;4-fluorobenzoic acid;methane is sourced from PubChem (CID 158832713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).