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

C77H119Cl3N28O14 — CID 167647293

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

4-aminocyclohexan-1-ol;4-(4-aminoimidazol-1-yl)cyclohexan-1-ol;4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexan-1-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexan-1-ol;methane;methanol;molecular hydrogen;4-(4-nitroimidazol-1-yl)cyclohexan-1-ol;[(2S)-pyrrolidin-2-yl]methanol (PubChem CID 167647293) has the molecular formula C77H119Cl3N28O14 and a molecular weight of 1767.34 g/mol. Its IUPAC name is 4-aminocyclohexan-1-ol;4-(4-aminoimidazol-1-yl)cyclohexan-1-ol;4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexan-1-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexan-1-ol;methane;methanol;molecular hydrogen;4-(4-nitroimidazol-1-yl)cyclohexan-1-ol;[(2S)-pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: 4-aminocyclohexan-1-ol;4-(4-aminoimidazol-1-yl)cyclohexan-1-ol;4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexan-1-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexan-1-ol;methane;methanol;molecular hydrogen;4-(4-nitroimidazol-1-yl)cyclohexan-1-ol;[(2S)-pyrrolidin-2-yl]methanol
• PubChem CID: 167647293
• Molecular Formula: C77H119Cl3N28O14
• Molecular Weight: 1767.34 g/mol
• Exact Mass: 1764.85
• IUPAC Name: 4-aminocyclohexan-1-ol;4-(4-aminoimidazol-1-yl)cyclohexan-1-ol;4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexan-1-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexan-1-ol;methane;methanol;molecular hydrogen;4-(4-nitroimidazol-1-yl)cyclohexan-1-ol;[(2S)-pyrrolidin-2-yl]methanol
• SMILES: C.C.C.CO.Clc1nc(Cl)c2cccn2n1.NC1CCC(O)CC1.Nc1cn(C2CCC(O)CC2)cn1.O=[N+]([O-])c1cn(C2CCC(O)CC2)cn1.O=[N+]([O-])c1cn([N+](=O)[O-])cn1.OC1CCC(n2cnc(Nc3nc(Cl)nn4cccc34)c2)CC1.OC[C@@H]1CCCN1.OC[C@@H]1CCCN1c1nc(Nc2cn(C3CCC(O)CC3)cn2)c2cccn2n1.[H][H]
• InChI: InChI=1S/C20H27N7O2.C15H17ClN6O.C9H13N3O3.C9H15N3O.C6H3Cl2N3.C6H13NO.C5H11NO.C3H2N4O4.CH4O.3CH4.H2/c28-12-15-3-1-9-26(15)20-23-19(17-4-2-10-27(17)24-20)22-18-11-25(13-21-18)14-5-7-16(29)8-6-14;16-15-19-14(12-2-1-7-22(12)20-15)18-13-8-21(9-17-13)10-3-5-11(23)6-4-10;13-8-3-1-7(2-4-8)11-5-9(10-6-11)12(14)15;10-9-5-12(6-11-9)7-1-3-8(13)4-2-7;7-5-4-2-1-3-11(4)10-6(8)9-5;7-5-1-3-6(8)4-2-5;7-4-5-2-1-3-6-5;8-6(9)3-1-5(2-4-3)7(10)11;1-2;;;;/h2,4,10-11,13-16,28-29H,1,3,5-9,12H2,(H,22,23,24);1-2,7-11,23H,3-6H2,(H,18,19,20);5-8,13H,1-4H2;5-8,13H,1-4,10H2;1-3H;5-6,8H,1-4,7H2;5-7H,1-4H2;1-2H;2H,1H3;3*1H4;1H/t14?,15-,16?;;;;;;5-;;;;;;/m0.....0....../s1
• InChIKey: QBHFWGGBKVLZNX-OLWYETMMSA-N
• XLogP: 10.72
• TPSA: 562.30 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 39
• Rotatable Bonds: 14
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1767.34
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'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 4-aminocyclohexan-1-ol;4-(4-aminoimidazol-1-yl)cyclohexan-1-ol;4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexan-1-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexan-1-ol;methane;methanol;molecular hydrogen;4-(4-nitroimidazol-1-yl)cyclohexan-1-ol;[(2S)-pyrrolidin-2-yl]methanol?

The IUPAC name of 4-aminocyclohexan-1-ol;4-(4-aminoimidazol-1-yl)cyclohexan-1-ol;4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexan-1-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexan-1-ol;methane;methanol;molecular hydrogen;4-(4-nitroimidazol-1-yl)cyclohexan-1-ol;[(2S)-pyrrolidin-2-yl]methanol (CID 167647293) is 4-aminocyclohexan-1-ol;4-(4-aminoimidazol-1-yl)cyclohexan-1-ol;4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexan-1-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexan-1-ol;methane;methanol;molecular hydrogen;4-(4-nitroimidazol-1-yl)cyclohexan-1-ol;[(2S)-pyrrolidin-2-yl]methanol.

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

The canonical SMILES for 4-aminocyclohexan-1-ol;4-(4-aminoimidazol-1-yl)cyclohexan-1-ol;4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexan-1-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexan-1-ol;methane;methanol;molecular hydrogen;4-(4-nitroimidazol-1-yl)cyclohexan-1-ol;[(2S)-pyrrolidin-2-yl]methanol is C.C.C.CO.Clc1nc(Cl)c2cccn2n1.NC1CCC(O)CC1.Nc1cn(C2CCC(O)CC2)cn1.O=[N+]([O-])c1cn(C2CCC(O)CC2)cn1.O=[N+]([O-])c1cn([N+](=O)[O-])cn1.OC1CCC(n2cnc(Nc3nc(Cl)nn4cccc34)c2)CC1.OC[C@@H]1CCCN1.OC[C@@H]1CCCN1c1nc(Nc2cn(C3CCC(O)CC3)cn2)c2cccn2n1.[H][H].

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

The InChIKey is QBHFWGGBKVLZNX-OLWYETMMSA-N. The full InChI is InChI=1S/C20H27N7O2.C15H17ClN6O.C9H13N3O3.C9H15N3O.C6H3Cl2N3.C6H13NO.C5H11NO.C3H2N4O4.CH4O.3CH4.H2/c28-12-15-3-1-9-26(15)20-23-19(17-4-2-10-27(17)24-20)22-18-11-25(13-21-18)14-5-7-16(29)8-6-14;16-15-19-14(12-2-1-7-22(12)20-15)18-13-8-21(9-17-13)10-3-5-11(23)6-4-10;13-8-3-1-7(2-4-8)11-5-9(10-6-11)12(14)15;10-9-5-12(6-11-9)7-1-3-8(13)4-2-7;7-5-4-2-1-3-11(4)10-6(8)9-5;7-5-1-3-6(8)4-2-5;7-4-5-2-1-3-6-5;8-6(9)3-1-5(2-4-3)7(10)11;1-2;;;;/h2,4,10-11,13-16,28-29H,1,3,5-9,12H2,(H,22,23,24);1-2,7-11,23H,3-6H2,(H,18,19,20);5-8,13H,1-4H2;5-8,13H,1-4,10H2;1-3H;5-6,8H,1-4,7H2;5-7H,1-4H2;1-2H;2H,1H3;3*1H4;1H/t14?,15-,16?;;;;;;5-;;;;;;/m0.....0....../s1.

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

4-aminocyclohexan-1-ol;4-(4-aminoimidazol-1-yl)cyclohexan-1-ol;4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexan-1-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexan-1-ol;methane;methanol;molecular hydrogen;4-(4-nitroimidazol-1-yl)cyclohexan-1-ol;[(2S)-pyrrolidin-2-yl]methanol has a molecular weight of 1767.34 g/mol, XLogP of 10.72, 14 rotatable bonds, 13 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 4-aminocyclohexan-1-ol;4-(4-aminoimidazol-1-yl)cyclohexan-1-ol;4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexan-1-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexan-1-ol;methane;methanol;molecular hydrogen;4-(4-nitroimidazol-1-yl)cyclohexan-1-ol;[(2S)-pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167647293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).