1-(azidomethyl)-4-nitrobenzene;1-(bromomethyl)-4-nitrobenzene;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(triazol-1-ylmethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(triazol-1-ylmethyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;ethynyl(trimethyl)silane;1-[(4-nitrophenyl)methyl]triazole;4-(triazol-1-ylmethyl)aniline

C111H98BrClF6N28O13Si — CID 157130912

About 1-(azidomethyl)-4-nitrobenzene;1-(bromomethyl)-4-nitrobenzene;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(triazol-1-ylmethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(triazol-1-ylmethyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;ethynyl(trimethyl)silane;1-[(4-nitrophenyl)methyl]triazole;4-(triazol-1-ylmethyl)aniline

1-(azidomethyl)-4-nitrobenzene;1-(bromomethyl)-4-nitrobenzene;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(triazol-1-ylmethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(triazol-1-ylmethyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;ethynyl(trimethyl)silane;1-[(4-nitrophenyl)methyl]triazole;4-(triazol-1-ylmethyl)aniline (PubChem CID 157130912) has the molecular formula C111H98BrClF6N28O13Si and a molecular weight of 2289.62 g/mol. Its IUPAC name is 1-(azidomethyl)-4-nitrobenzene;1-(bromomethyl)-4-nitrobenzene;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(triazol-1-ylmethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(triazol-1-ylmethyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;ethynyl(trimethyl)silane;1-[(4-nitrophenyl)methyl]triazole;4-(triazol-1-ylmethyl)aniline.

Molecular Properties

• Compound Name: 1-(azidomethyl)-4-nitrobenzene;1-(bromomethyl)-4-nitrobenzene;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(triazol-1-ylmethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(triazol-1-ylmethyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;ethynyl(trimethyl)silane;1-[(4-nitrophenyl)methyl]triazole;4-(triazol-1-ylmethyl)aniline
• PubChem CID: 157130912
• Molecular Formula: C111H98BrClF6N28O13Si
• Molecular Weight: 2289.62 g/mol
• Exact Mass: 2286.64
• IUPAC Name: 1-(azidomethyl)-4-nitrobenzene;1-(bromomethyl)-4-nitrobenzene;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(triazol-1-ylmethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(triazol-1-ylmethyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;ethynyl(trimethyl)silane;1-[(4-nitrophenyl)methyl]triazole;4-(triazol-1-ylmethyl)aniline
• SMILES: C#C[Si](C)(C)C.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(Cn5ccnn5)cc4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.Nc1ccc(Cn2ccnn2)cc1.O=C1NCc2nc(-c3c(F)cccc3F)nc(Cc3ccc(Cn4ccnn4)cc3)c21.O=[N+]([O-])c1ccc(CBr)cc1.O=[N+]([O-])c1ccc(Cn2ccnn2)cc1.[N-]=[N+]=NCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C31H26F2N6O3.C22H16F2N6O.C21H16ClF2N3O3.C9H8N4O2.C9H10N4.C7H6BrNO2.C7H6N4O2.C5H10Si/c1-41-22-11-10-21(27(15-22)42-2)17-38-18-26-29(31(38)40)25(35-30(36-26)28-23(32)4-3-5-24(28)33)14-19-6-8-20(9-7-19)16-39-13-12-34-37-39;23-15-2-1-3-16(24)19(15)21-27-17(20-18(28-21)11-25-22(20)31)10-13-4-6-14(7-5-13)12-30-9-8-26-29-30;1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(22)26-20(25-15)17-13(23)4-3-5-14(17)24;14-13(15)9-3-1-8(2-4-9)7-12-6-5-10-11-12;10-9-3-1-8(2-4-9)7-13-6-5-11-12-13;8-5-6-1-3-7(4-2-6)9(10)11;8-10-9-5-6-1-3-7(4-2-6)11(12)13;1-5-6(2,3)4/h3-13,15H,14,16-18H2,1-2H3;1-9H,10-12H2,(H,25,31);3-8H,9-10H2,1-2H3;1-6H,7H2;1-6H,7,10H2;1-4H,5H2;1-4H,5H2;1H,2-4H3
• InChIKey: AJBIEJXEYNRIKW-UHFFFAOYSA-N
• XLogP: 20.50
• TPSA: 511.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 33
• Rotatable Bonds: 29
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2289.62
LogP ≤ 5	20.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(azidomethyl)-4-nitrobenzene;1-(bromomethyl)-4-nitrobenzene;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(triazol-1-ylmethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(triazol-1-ylmethyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;ethynyl(trimethyl)silane;1-[(4-nitrophenyl)methyl]triazole;4-(triazol-1-ylmethyl)aniline?

The IUPAC name of 1-(azidomethyl)-4-nitrobenzene;1-(bromomethyl)-4-nitrobenzene;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(triazol-1-ylmethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(triazol-1-ylmethyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;ethynyl(trimethyl)silane;1-[(4-nitrophenyl)methyl]triazole;4-(triazol-1-ylmethyl)aniline (CID 157130912) is 1-(azidomethyl)-4-nitrobenzene;1-(bromomethyl)-4-nitrobenzene;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(triazol-1-ylmethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(triazol-1-ylmethyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;ethynyl(trimethyl)silane;1-[(4-nitrophenyl)methyl]triazole;4-(triazol-1-ylmethyl)aniline.

What is the SMILES notation for 1-(azidomethyl)-4-nitrobenzene;1-(bromomethyl)-4-nitrobenzene;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(triazol-1-ylmethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(triazol-1-ylmethyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;ethynyl(trimethyl)silane;1-[(4-nitrophenyl)methyl]triazole;4-(triazol-1-ylmethyl)aniline?

The canonical SMILES for 1-(azidomethyl)-4-nitrobenzene;1-(bromomethyl)-4-nitrobenzene;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(triazol-1-ylmethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(triazol-1-ylmethyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;ethynyl(trimethyl)silane;1-[(4-nitrophenyl)methyl]triazole;4-(triazol-1-ylmethyl)aniline is C#C[Si](C)(C)C.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(Cn5ccnn5)cc4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.Nc1ccc(Cn2ccnn2)cc1.O=C1NCc2nc(-c3c(F)cccc3F)nc(Cc3ccc(Cn4ccnn4)cc3)c21.O=[N+]([O-])c1ccc(CBr)cc1.O=[N+]([O-])c1ccc(Cn2ccnn2)cc1.[N-]=[N+]=NCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 1-(azidomethyl)-4-nitrobenzene;1-(bromomethyl)-4-nitrobenzene;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(triazol-1-ylmethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(triazol-1-ylmethyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;ethynyl(trimethyl)silane;1-[(4-nitrophenyl)methyl]triazole;4-(triazol-1-ylmethyl)aniline?

The InChIKey is AJBIEJXEYNRIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N6O3.C22H16F2N6O.C21H16ClF2N3O3.C9H8N4O2.C9H10N4.C7H6BrNO2.C7H6N4O2.C5H10Si/c1-41-22-11-10-21(27(15-22)42-2)17-38-18-26-29(31(38)40)25(35-30(36-26)28-23(32)4-3-5-24(28)33)14-19-6-8-20(9-7-19)16-39-13-12-34-37-39;23-15-2-1-3-16(24)19(15)21-27-17(20-18(28-21)11-25-22(20)31)10-13-4-6-14(7-5-13)12-30-9-8-26-29-30;1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(22)26-20(25-15)17-13(23)4-3-5-14(17)24;14-13(15)9-3-1-8(2-4-9)7-12-6-5-10-11-12;10-9-3-1-8(2-4-9)7-13-6-5-11-12-13;8-5-6-1-3-7(4-2-6)9(10)11;8-10-9-5-6-1-3-7(4-2-6)11(12)13;1-5-6(2,3)4/h3-13,15H,14,16-18H2,1-2H3;1-9H,10-12H2,(H,25,31);3-8H,9-10H2,1-2H3;1-6H,7H2;1-6H,7,10H2;1-4H,5H2;1-4H,5H2;1H,2-4H3.

What are the key properties of 1-(azidomethyl)-4-nitrobenzene;1-(bromomethyl)-4-nitrobenzene;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(triazol-1-ylmethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(triazol-1-ylmethyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;ethynyl(trimethyl)silane;1-[(4-nitrophenyl)methyl]triazole;4-(triazol-1-ylmethyl)aniline?

1-(azidomethyl)-4-nitrobenzene;1-(bromomethyl)-4-nitrobenzene;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(triazol-1-ylmethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(triazol-1-ylmethyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;ethynyl(trimethyl)silane;1-[(4-nitrophenyl)methyl]triazole;4-(triazol-1-ylmethyl)aniline has a molecular weight of 2289.62 g/mol, XLogP of 20.50, 29 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(azidomethyl)-4-nitrobenzene;1-(bromomethyl)-4-nitrobenzene;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(triazol-1-ylmethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(triazol-1-ylmethyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;ethynyl(trimethyl)silane;1-[(4-nitrophenyl)methyl]triazole;4-(triazol-1-ylmethyl)aniline is sourced from PubChem (CID 157130912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).