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

C79H67Cl8F15N28O14 — CID 167703973

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

2-chloro-N-[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;3-chloro-4-(trifluoromethoxy)aniline;1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;1-[3-chloro-4-(trifluoromethoxy)phenyl]-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 167703973) has the molecular formula C79H67Cl8F15N28O14 and a molecular weight of 2201.18 g/mol. Its IUPAC name is 2-chloro-N-[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;3-chloro-4-(trifluoromethoxy)aniline;1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;1-[3-chloro-4-(trifluoromethoxy)phenyl]-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: 2-chloro-N-[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;3-chloro-4-(trifluoromethoxy)aniline;1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;1-[3-chloro-4-(trifluoromethoxy)phenyl]-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: 167703973
• Molecular Formula: C79H67Cl8F15N28O14
• Molecular Weight: 2201.18 g/mol
• Exact Mass: 2196.27
• IUPAC Name: 2-chloro-N-[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;3-chloro-4-(trifluoromethoxy)aniline;1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;1-[3-chloro-4-(trifluoromethoxy)phenyl]-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.FC(F)(F)Oc1ccc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)cc1Cl.Nc1ccc(OC(F)(F)F)c(Cl)c1.Nc1cn(-c2ccc(OC(F)(F)F)c(Cl)c2)cn1.O=[N+]([O-])c1cn(-c2ccc(OC(F)(F)F)c(Cl)c2)cn1.O=[N+]([O-])c1cn([N+](=O)[O-])cn1.OC[C@@H]1CCCN1.OC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc(OC(F)(F)F)c(Cl)c3)cn2)c2cccn2n1.[H][H]
• InChI: InChI=1S/C21H19ClF3N7O2.C16H9Cl2F3N6O.C10H5ClF3N3O3.C10H7ClF3N3O.C7H5ClF3NO.C6H3Cl2N3.C5H11NO.C3H2N4O4.CH4O.H2/c22-15-9-13(5-6-17(15)34-21(23,24)25)30-10-18(26-12-30)27-19-16-4-2-8-32(16)29-20(28-19)31-7-1-3-14(31)11-33;17-10-6-9(3-4-12(10)28-16(19,20)21)26-7-13(22-8-26)23-14-11-2-1-5-27(11)25-15(18)24-14;11-7-3-6(1-2-8(7)20-10(12,13)14)16-4-9(15-5-16)17(18)19;11-7-3-6(17-4-9(15)16-5-17)1-2-8(7)18-10(12,13)14;8-5-3-4(12)1-2-6(5)13-7(9,10)11;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;/h2,4-6,8-10,12,14,33H,1,3,7,11H2,(H,27,28,29);1-8H,(H,23,24,25);1-5H;1-5H,15H2;1-3H,12H2;1-3H;5-7H,1-4H2;1-2H;2H,1H3;1H/t14-;;;;;;5-;;;/m0.....0.../s1
• InChIKey: YVBLCHXLWOITKQ-CRKFRQDPSA-N
• XLogP: 19.65
• TPSA: 507.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 19
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2201.18
LogP ≤ 5	19.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

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-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;3-chloro-4-(trifluoromethoxy)aniline;1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;1-[3-chloro-4-(trifluoromethoxy)phenyl]-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 2-chloro-N-[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;3-chloro-4-(trifluoromethoxy)aniline;1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-nitroimidazole;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol (CID 167703973) is 2-chloro-N-[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;3-chloro-4-(trifluoromethoxy)aniline;1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;1-[3-chloro-4-(trifluoromethoxy)phenyl]-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 2-chloro-N-[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;3-chloro-4-(trifluoromethoxy)aniline;1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;1-[3-chloro-4-(trifluoromethoxy)phenyl]-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 2-chloro-N-[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;3-chloro-4-(trifluoromethoxy)aniline;1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;1-[3-chloro-4-(trifluoromethoxy)phenyl]-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.FC(F)(F)Oc1ccc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)cc1Cl.Nc1ccc(OC(F)(F)F)c(Cl)c1.Nc1cn(-c2ccc(OC(F)(F)F)c(Cl)c2)cn1.O=[N+]([O-])c1cn(-c2ccc(OC(F)(F)F)c(Cl)c2)cn1.O=[N+]([O-])c1cn([N+](=O)[O-])cn1.OC[C@@H]1CCCN1.OC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc(OC(F)(F)F)c(Cl)c3)cn2)c2cccn2n1.[H][H].

What is the InChIKey of 2-chloro-N-[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;3-chloro-4-(trifluoromethoxy)aniline;1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;1-[3-chloro-4-(trifluoromethoxy)phenyl]-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 YVBLCHXLWOITKQ-CRKFRQDPSA-N. The full InChI is InChI=1S/C21H19ClF3N7O2.C16H9Cl2F3N6O.C10H5ClF3N3O3.C10H7ClF3N3O.C7H5ClF3NO.C6H3Cl2N3.C5H11NO.C3H2N4O4.CH4O.H2/c22-15-9-13(5-6-17(15)34-21(23,24)25)30-10-18(26-12-30)27-19-16-4-2-8-32(16)29-20(28-19)31-7-1-3-14(31)11-33;17-10-6-9(3-4-12(10)28-16(19,20)21)26-7-13(22-8-26)23-14-11-2-1-5-27(11)25-15(18)24-14;11-7-3-6(1-2-8(7)20-10(12,13)14)16-4-9(15-5-16)17(18)19;11-7-3-6(17-4-9(15)16-5-17)1-2-8(7)18-10(12,13)14;8-5-3-4(12)1-2-6(5)13-7(9,10)11;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;/h2,4-6,8-10,12,14,33H,1,3,7,11H2,(H,27,28,29);1-8H,(H,23,24,25);1-5H;1-5H,15H2;1-3H,12H2;1-3H;5-7H,1-4H2;1-2H;2H,1H3;1H/t14-;;;;;;5-;;;/m0.....0.../s1.

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

2-chloro-N-[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;3-chloro-4-(trifluoromethoxy)aniline;1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;1-[3-chloro-4-(trifluoromethoxy)phenyl]-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 2201.18 g/mol, XLogP of 19.65, 19 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;3-chloro-4-(trifluoromethoxy)aniline;1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;1-[3-chloro-4-(trifluoromethoxy)phenyl]-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 167703973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).