1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;N-[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-amine;1-(1,3-benzodioxol-5-yl)-4-nitroimidazole;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol

C79H77Cl3N28O19 — CID 167677569

About 1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;N-[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-amine;1-(1,3-benzodioxol-5-yl)-4-nitroimidazole;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol

1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;N-[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-amine;1-(1,3-benzodioxol-5-yl)-4-nitroimidazole;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol (PubChem CID 167677569) has the molecular formula C79H77Cl3N28O19 and a molecular weight of 1829.02 g/mol. Its IUPAC name is 1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;N-[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-amine;1-(1,3-benzodioxol-5-yl)-4-nitroimidazole;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: 1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;N-[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-amine;1-(1,3-benzodioxol-5-yl)-4-nitroimidazole;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol
• PubChem CID: 167677569
• Molecular Formula: C79H77Cl3N28O19
• Molecular Weight: 1829.02 g/mol
• Exact Mass: 1826.50
• IUPAC Name: 1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;N-[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-amine;1-(1,3-benzodioxol-5-yl)-4-nitroimidazole;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol
• SMILES: CO.Clc1nc(Cl)c2cccn2n1.Clc1nc(Nc2cn(-c3ccc4c(c3)OCO4)cn2)c2cccn2n1.Nc1ccc2c(c1)OCO2.Nc1cn(-c2ccc3c(c2)OCO3)cn1.O=[N+]([O-])c1cn(-c2ccc3c(c2)OCO3)cn1.O=[N+]([O-])c1cn([N+](=O)[O-])cn1.OC[C@@H]1CCCN1.OC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc4c(c3)OCO4)cn2)c2cccn2n1.[H][H]
• InChI: InChI=1S/C21H21N7O3.C16H11ClN6O2.C10H7N3O4.C10H9N3O2.C7H7NO2.C6H3Cl2N3.C5H11NO.C3H2N4O4.CH4O.H2/c29-11-15-3-1-7-27(15)21-24-20(16-4-2-8-28(16)25-21)23-19-10-26(12-22-19)14-5-6-17-18(9-14)31-13-30-17;17-16-20-15(11-2-1-5-23(11)21-16)19-14-7-22(8-18-14)10-3-4-12-13(6-10)25-9-24-12;14-13(15)10-4-12(5-11-10)7-1-2-8-9(3-7)17-6-16-8;11-10-4-13(5-12-10)7-1-2-8-9(3-7)15-6-14-8;8-5-1-2-6-7(3-5)10-4-9-6;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;/h2,4-6,8-10,12,15,29H,1,3,7,11,13H2,(H,23,24,25);1-8H,9H2,(H,19,20,21);1-5H,6H2;1-5H,6,11H2;1-3H,4,8H2;1-3H;5-7H,1-4H2;1-2H;2H,1H3;1H/t15-;;;;;;5-;;;/m0.....0.../s1
• InChIKey: VAVFETBKQCLLQY-YUILPQKQSA-N
• XLogP: 10.53
• TPSA: 553.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 44
• Rotatable Bonds: 14
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1829.02
LogP ≤ 5	10.53
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 1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;N-[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-amine;1-(1,3-benzodioxol-5-yl)-4-nitroimidazole;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol?

The IUPAC name of 1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;N-[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-amine;1-(1,3-benzodioxol-5-yl)-4-nitroimidazole;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol (CID 167677569) is 1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;N-[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-amine;1-(1,3-benzodioxol-5-yl)-4-nitroimidazole;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol.

What is the SMILES notation for 1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;N-[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-amine;1-(1,3-benzodioxol-5-yl)-4-nitroimidazole;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol?

The canonical SMILES for 1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;N-[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-amine;1-(1,3-benzodioxol-5-yl)-4-nitroimidazole;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol is CO.Clc1nc(Cl)c2cccn2n1.Clc1nc(Nc2cn(-c3ccc4c(c3)OCO4)cn2)c2cccn2n1.Nc1ccc2c(c1)OCO2.Nc1cn(-c2ccc3c(c2)OCO3)cn1.O=[N+]([O-])c1cn(-c2ccc3c(c2)OCO3)cn1.O=[N+]([O-])c1cn([N+](=O)[O-])cn1.OC[C@@H]1CCCN1.OC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc4c(c3)OCO4)cn2)c2cccn2n1.[H][H].

What is the InChIKey of 1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;N-[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-amine;1-(1,3-benzodioxol-5-yl)-4-nitroimidazole;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol?

The InChIKey is VAVFETBKQCLLQY-YUILPQKQSA-N. The full InChI is InChI=1S/C21H21N7O3.C16H11ClN6O2.C10H7N3O4.C10H9N3O2.C7H7NO2.C6H3Cl2N3.C5H11NO.C3H2N4O4.CH4O.H2/c29-11-15-3-1-7-27(15)21-24-20(16-4-2-8-28(16)25-21)23-19-10-26(12-22-19)14-5-6-17-18(9-14)31-13-30-17;17-16-20-15(11-2-1-5-23(11)21-16)19-14-7-22(8-18-14)10-3-4-12-13(6-10)25-9-24-12;14-13(15)10-4-12(5-11-10)7-1-2-8-9(3-7)17-6-16-8;11-10-4-13(5-12-10)7-1-2-8-9(3-7)15-6-14-8;8-5-1-2-6-7(3-5)10-4-9-6;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;/h2,4-6,8-10,12,15,29H,1,3,7,11,13H2,(H,23,24,25);1-8H,9H2,(H,19,20,21);1-5H,6H2;1-5H,6,11H2;1-3H,4,8H2;1-3H;5-7H,1-4H2;1-2H;2H,1H3;1H/t15-;;;;;;5-;;;/m0.....0.../s1.

What are the key properties of 1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;N-[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-amine;1-(1,3-benzodioxol-5-yl)-4-nitroimidazole;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol?

1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;N-[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-amine;1-(1,3-benzodioxol-5-yl)-4-nitroimidazole;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol has a molecular weight of 1829.02 g/mol, XLogP of 10.53, 14 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;N-[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-amine;1-(1,3-benzodioxol-5-yl)-4-nitroimidazole;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167677569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).