[3-(4-aminoimidazol-1-yl)phenyl]methanol;(3-aminophenyl)methanol;[3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]phenyl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[(2S)-1-[4-[[1-[3-(hydroxymethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;methanol;molecular hydrogen;[3-(4-nitroimidazol-1-yl)phenyl]methanol;[(2S)-pyrrolidin-2-yl]methanol

C79H87Cl3N28O14 — CID 167603436

About [3-(4-aminoimidazol-1-yl)phenyl]methanol;(3-aminophenyl)methanol;[3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]phenyl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[(2S)-1-[4-[[1-[3-(hydroxymethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;methanol;molecular hydrogen;[3-(4-nitroimidazol-1-yl)phenyl]methanol;[(2S)-pyrrolidin-2-yl]methanol

[3-(4-aminoimidazol-1-yl)phenyl]methanol;(3-aminophenyl)methanol;[3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]phenyl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[(2S)-1-[4-[[1-[3-(hydroxymethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;methanol;molecular hydrogen;[3-(4-nitroimidazol-1-yl)phenyl]methanol;[(2S)-pyrrolidin-2-yl]methanol (PubChem CID 167603436) has the molecular formula C79H87Cl3N28O14 and a molecular weight of 1759.11 g/mol. Its IUPAC name is [3-(4-aminoimidazol-1-yl)phenyl]methanol;(3-aminophenyl)methanol;[3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]phenyl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[(2S)-1-[4-[[1-[3-(hydroxymethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;methanol;molecular hydrogen;[3-(4-nitroimidazol-1-yl)phenyl]methanol;[(2S)-pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [3-(4-aminoimidazol-1-yl)phenyl]methanol;(3-aminophenyl)methanol;[3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]phenyl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[(2S)-1-[4-[[1-[3-(hydroxymethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;methanol;molecular hydrogen;[3-(4-nitroimidazol-1-yl)phenyl]methanol;[(2S)-pyrrolidin-2-yl]methanol
• PubChem CID: 167603436
• Molecular Formula: C79H87Cl3N28O14
• Molecular Weight: 1759.11 g/mol
• Exact Mass: 1756.60
• IUPAC Name: [3-(4-aminoimidazol-1-yl)phenyl]methanol;(3-aminophenyl)methanol;[3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]phenyl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[(2S)-1-[4-[[1-[3-(hydroxymethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;methanol;molecular hydrogen;[3-(4-nitroimidazol-1-yl)phenyl]methanol;[(2S)-pyrrolidin-2-yl]methanol
• SMILES: CO.Clc1nc(Cl)c2cccn2n1.Nc1cccc(CO)c1.Nc1cn(-c2cccc(CO)c2)cn1.O=[N+]([O-])c1cn(-c2cccc(CO)c2)cn1.O=[N+]([O-])c1cn([N+](=O)[O-])cn1.OC[C@@H]1CCCN1.OCc1cccc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1.OCc1cccc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1.[H][H]
• InChI: InChI=1S/C21H23N7O2.C16H13ClN6O.C10H9N3O3.C10H11N3O.C7H9NO.C6H3Cl2N3.C5H11NO.C3H2N4O4.CH4O.H2/c29-12-15-4-1-5-16(10-15)26-11-19(22-14-26)23-20-18-7-3-9-28(18)25-21(24-20)27-8-2-6-17(27)13-30;17-16-20-15(13-5-2-6-23(13)21-16)19-14-8-22(10-18-14)12-4-1-3-11(7-12)9-24;14-6-8-2-1-3-9(4-8)12-5-10(11-7-12)13(15)16;11-10-5-13(7-12-10)9-3-1-2-8(4-9)6-14;8-7-3-1-2-6(4-7)5-9;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;/h1,3-5,7,9-11,14,17,29-30H,2,6,8,12-13H2,(H,23,24,25);1-8,10,24H,9H2,(H,19,20,21);1-5,7,14H,6H2;1-5,7,14H,6,11H2;1-4,9H,5,8H2;1-3H;5-7H,1-4H2;1-2H;2H,1H3;1H/t17-;;;;;;5-;;;/m0.....0.../s1
• InChIKey: KAYFMSXXSHPHRY-JOTYWRSASA-N
• XLogP: 9.35
• TPSA: 562.30 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 39
• Rotatable Bonds: 19
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1759.11
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	13
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 [3-(4-aminoimidazol-1-yl)phenyl]methanol;(3-aminophenyl)methanol;[3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]phenyl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[(2S)-1-[4-[[1-[3-(hydroxymethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;methanol;molecular hydrogen;[3-(4-nitroimidazol-1-yl)phenyl]methanol;[(2S)-pyrrolidin-2-yl]methanol?

The IUPAC name of [3-(4-aminoimidazol-1-yl)phenyl]methanol;(3-aminophenyl)methanol;[3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]phenyl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[(2S)-1-[4-[[1-[3-(hydroxymethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;methanol;molecular hydrogen;[3-(4-nitroimidazol-1-yl)phenyl]methanol;[(2S)-pyrrolidin-2-yl]methanol (CID 167603436) is [3-(4-aminoimidazol-1-yl)phenyl]methanol;(3-aminophenyl)methanol;[3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]phenyl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[(2S)-1-[4-[[1-[3-(hydroxymethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;methanol;molecular hydrogen;[3-(4-nitroimidazol-1-yl)phenyl]methanol;[(2S)-pyrrolidin-2-yl]methanol.

What is the SMILES notation for [3-(4-aminoimidazol-1-yl)phenyl]methanol;(3-aminophenyl)methanol;[3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]phenyl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[(2S)-1-[4-[[1-[3-(hydroxymethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;methanol;molecular hydrogen;[3-(4-nitroimidazol-1-yl)phenyl]methanol;[(2S)-pyrrolidin-2-yl]methanol?

The canonical SMILES for [3-(4-aminoimidazol-1-yl)phenyl]methanol;(3-aminophenyl)methanol;[3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]phenyl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[(2S)-1-[4-[[1-[3-(hydroxymethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;methanol;molecular hydrogen;[3-(4-nitroimidazol-1-yl)phenyl]methanol;[(2S)-pyrrolidin-2-yl]methanol is CO.Clc1nc(Cl)c2cccn2n1.Nc1cccc(CO)c1.Nc1cn(-c2cccc(CO)c2)cn1.O=[N+]([O-])c1cn(-c2cccc(CO)c2)cn1.O=[N+]([O-])c1cn([N+](=O)[O-])cn1.OC[C@@H]1CCCN1.OCc1cccc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1.OCc1cccc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1.[H][H].

What is the InChIKey of [3-(4-aminoimidazol-1-yl)phenyl]methanol;(3-aminophenyl)methanol;[3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]phenyl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[(2S)-1-[4-[[1-[3-(hydroxymethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;methanol;molecular hydrogen;[3-(4-nitroimidazol-1-yl)phenyl]methanol;[(2S)-pyrrolidin-2-yl]methanol?

The InChIKey is KAYFMSXXSHPHRY-JOTYWRSASA-N. The full InChI is InChI=1S/C21H23N7O2.C16H13ClN6O.C10H9N3O3.C10H11N3O.C7H9NO.C6H3Cl2N3.C5H11NO.C3H2N4O4.CH4O.H2/c29-12-15-4-1-5-16(10-15)26-11-19(22-14-26)23-20-18-7-3-9-28(18)25-21(24-20)27-8-2-6-17(27)13-30;17-16-20-15(13-5-2-6-23(13)21-16)19-14-8-22(10-18-14)12-4-1-3-11(7-12)9-24;14-6-8-2-1-3-9(4-8)12-5-10(11-7-12)13(15)16;11-10-5-13(7-12-10)9-3-1-2-8(4-9)6-14;8-7-3-1-2-6(4-7)5-9;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;/h1,3-5,7,9-11,14,17,29-30H,2,6,8,12-13H2,(H,23,24,25);1-8,10,24H,9H2,(H,19,20,21);1-5,7,14H,6H2;1-5,7,14H,6,11H2;1-4,9H,5,8H2;1-3H;5-7H,1-4H2;1-2H;2H,1H3;1H/t17-;;;;;;5-;;;/m0.....0.../s1.

What are the key properties of [3-(4-aminoimidazol-1-yl)phenyl]methanol;(3-aminophenyl)methanol;[3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]phenyl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[(2S)-1-[4-[[1-[3-(hydroxymethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;methanol;molecular hydrogen;[3-(4-nitroimidazol-1-yl)phenyl]methanol;[(2S)-pyrrolidin-2-yl]methanol?

[3-(4-aminoimidazol-1-yl)phenyl]methanol;(3-aminophenyl)methanol;[3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]phenyl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[(2S)-1-[4-[[1-[3-(hydroxymethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;methanol;molecular hydrogen;[3-(4-nitroimidazol-1-yl)phenyl]methanol;[(2S)-pyrrolidin-2-yl]methanol has a molecular weight of 1759.11 g/mol, XLogP of 9.35, 19 rotatable bonds, 13 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-aminoimidazol-1-yl)phenyl]methanol;(3-aminophenyl)methanol;[3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]phenyl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[(2S)-1-[4-[[1-[3-(hydroxymethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;methanol;molecular hydrogen;[3-(4-nitroimidazol-1-yl)phenyl]methanol;[(2S)-pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167603436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).