2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;2,3-dihydro-1,4-benzodioxin-6-amine;1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitroimidazole;1,4-dinitroimidazole;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol

C84H87Cl3N28O19 — CID 167678845

About 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;2,3-dihydro-1,4-benzodioxin-6-amine;1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitroimidazole;1,4-dinitroimidazole;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol

2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;2,3-dihydro-1,4-benzodioxin-6-amine;1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitroimidazole;1,4-dinitroimidazole;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol (PubChem CID 167678845) has the molecular formula C84H87Cl3N28O19 and a molecular weight of 1899.16 g/mol. Its IUPAC name is 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;2,3-dihydro-1,4-benzodioxin-6-amine;1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitroimidazole;1,4-dinitroimidazole;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;2,3-dihydro-1,4-benzodioxin-6-amine;1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitroimidazole;1,4-dinitroimidazole;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol
• PubChem CID: 167678845
• Molecular Formula: C84H87Cl3N28O19
• Molecular Weight: 1899.16 g/mol
• Exact Mass: 1896.58
• IUPAC Name: 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;2,3-dihydro-1,4-benzodioxin-6-amine;1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitroimidazole;1,4-dinitroimidazole;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol
• SMILES: CO.Clc1nc(Cl)c2cccn2n1.Clc1nc(Nc2cn(-c3ccc4c(c3)OCCO4)cn2)c2cccn2n1.Nc1ccc2c(c1)OCCO2.Nc1cn(-c2ccc3c(c2)OCCO3)cn1.O=[N+]([O-])c1cn(-c2ccc3c(c2)OCCO3)cn1.O=[N+]([O-])c1cn([N+](=O)[O-])cn1.OC[C@@H]1CCCN1.OC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc4c(c3)OCCO4)cn2)c2cccn2n1.[H][H]
• InChI: InChI=1S/C22H23N7O3.C17H13ClN6O2.C11H9N3O4.C11H11N3O2.C8H9NO2.C6H3Cl2N3.C5H11NO.C3H2N4O4.CH4O.H2/c30-13-16-3-1-7-28(16)22-25-21(17-4-2-8-29(17)26-22)24-20-12-27(14-23-20)15-5-6-18-19(11-15)32-10-9-31-18;18-17-21-16(12-2-1-5-24(12)22-17)20-15-9-23(10-19-15)11-3-4-13-14(8-11)26-7-6-25-13;15-14(16)11-6-13(7-12-11)8-1-2-9-10(5-8)18-4-3-17-9;12-11-6-14(7-13-11)8-1-2-9-10(5-8)16-4-3-15-9;9-6-1-2-7-8(5-6)11-4-3-10-7;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5;8-6(9)3-1-5(2-4-3)7(10)11;1-2;/h2,4-6,8,11-12,14,16,30H,1,3,7,9-10,13H2,(H,24,25,26);1-5,8-10H,6-7H2,(H,20,21,22);1-2,5-7H,3-4H2;1-2,5-7H,3-4,12H2;1-2,5H,3-4,9H2;1-3H;5-7H,1-4H2;1-2H;2H,1H3;1H/t16-;;;;;;5-;;;/m0.....0.../s1
• InChIKey: VFKRTKVFFQVXSG-LTZIFCFASA-N
• XLogP: 10.74
• TPSA: 553.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 44
• Rotatable Bonds: 14
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1899.16
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;2,3-dihydro-1,4-benzodioxin-6-amine;1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitroimidazole;1,4-dinitroimidazole;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol?

The IUPAC name of 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;2,3-dihydro-1,4-benzodioxin-6-amine;1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitroimidazole;1,4-dinitroimidazole;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol (CID 167678845) is 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;2,3-dihydro-1,4-benzodioxin-6-amine;1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitroimidazole;1,4-dinitroimidazole;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol.

What is the SMILES notation for 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;2,3-dihydro-1,4-benzodioxin-6-amine;1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitroimidazole;1,4-dinitroimidazole;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol?

The canonical SMILES for 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;2,3-dihydro-1,4-benzodioxin-6-amine;1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitroimidazole;1,4-dinitroimidazole;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol is CO.Clc1nc(Cl)c2cccn2n1.Clc1nc(Nc2cn(-c3ccc4c(c3)OCCO4)cn2)c2cccn2n1.Nc1ccc2c(c1)OCCO2.Nc1cn(-c2ccc3c(c2)OCCO3)cn1.O=[N+]([O-])c1cn(-c2ccc3c(c2)OCCO3)cn1.O=[N+]([O-])c1cn([N+](=O)[O-])cn1.OC[C@@H]1CCCN1.OC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc4c(c3)OCCO4)cn2)c2cccn2n1.[H][H].

What is the InChIKey of 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;2,3-dihydro-1,4-benzodioxin-6-amine;1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitroimidazole;1,4-dinitroimidazole;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol?

The InChIKey is VFKRTKVFFQVXSG-LTZIFCFASA-N. The full InChI is InChI=1S/C22H23N7O3.C17H13ClN6O2.C11H9N3O4.C11H11N3O2.C8H9NO2.C6H3Cl2N3.C5H11NO.C3H2N4O4.CH4O.H2/c30-13-16-3-1-7-28(16)22-25-21(17-4-2-8-29(17)26-22)24-20-12-27(14-23-20)15-5-6-18-19(11-15)32-10-9-31-18;18-17-21-16(12-2-1-5-24(12)22-17)20-15-9-23(10-19-15)11-3-4-13-14(8-11)26-7-6-25-13;15-14(16)11-6-13(7-12-11)8-1-2-9-10(5-8)18-4-3-17-9;12-11-6-14(7-13-11)8-1-2-9-10(5-8)16-4-3-15-9;9-6-1-2-7-8(5-6)11-4-3-10-7;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5;8-6(9)3-1-5(2-4-3)7(10)11;1-2;/h2,4-6,8,11-12,14,16,30H,1,3,7,9-10,13H2,(H,24,25,26);1-5,8-10H,6-7H2,(H,20,21,22);1-2,5-7H,3-4H2;1-2,5-7H,3-4,12H2;1-2,5H,3-4,9H2;1-3H;5-7H,1-4H2;1-2H;2H,1H3;1H/t16-;;;;;;5-;;;/m0.....0.../s1.

What are the key properties of 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;2,3-dihydro-1,4-benzodioxin-6-amine;1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitroimidazole;1,4-dinitroimidazole;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol?

2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;2,3-dihydro-1,4-benzodioxin-6-amine;1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitroimidazole;1,4-dinitroimidazole;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol has a molecular weight of 1899.16 g/mol, XLogP of 10.74, 14 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;2,3-dihydro-1,4-benzodioxin-6-amine;1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitroimidazole;1,4-dinitroimidazole;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167678845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).