3-(3-bromophenyl)-4-propan-2-yl-1,2,4-triazole;2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tert-butyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;imidazolidin-2-one;1-(5-piperazin-1-yl-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one

C114H158BBr3N34O14 — CID 160810307

About 3-(3-bromophenyl)-4-propan-2-yl-1,2,4-triazole;2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tert-butyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;imidazolidin-2-one;1-(5-piperazin-1-yl-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one

3-(3-bromophenyl)-4-propan-2-yl-1,2,4-triazole;2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tert-butyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;imidazolidin-2-one;1-(5-piperazin-1-yl-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one (PubChem CID 160810307) has the molecular formula C114H158BBr3N34O14 and a molecular weight of 2479.27 g/mol. Its IUPAC name is 3-(3-bromophenyl)-4-propan-2-yl-1,2,4-triazole;2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tert-butyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;imidazolidin-2-one;1-(5-piperazin-1-yl-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 3-(3-bromophenyl)-4-propan-2-yl-1,2,4-triazole;2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tert-butyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;imidazolidin-2-one;1-(5-piperazin-1-yl-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one
• PubChem CID: 160810307
• Molecular Formula: C114H158BBr3N34O14
• Molecular Weight: 2479.27 g/mol
• Exact Mass: 2475.03
• IUPAC Name: 3-(3-bromophenyl)-4-propan-2-yl-1,2,4-triazole;2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tert-butyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;imidazolidin-2-one;1-(5-piperazin-1-yl-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(Br)nc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(N3CCNC3=O)nc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)n1cnnc1-c1cccc(Br)c1.CC(C)n1cnnc1-c1cccc(N2CCN(c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)C2=O)n1.CC(C)n1cnnc1-c1cccc(N2CCN(c3ccc(N4CCNCC4)cn3)C2=O)n1.CC1(C)OB(c2ccc(Br)nc2)OC1(C)C.O=C1NCCN1
• InChI: InChI=1S/C27H35N9O3.C22H27N9O.C17H25N5O3.C14H20BrN3O2.C11H15BBrNO2.C11H12BrN3.C9H18N2O2.C3H6N2O/c1-19(2)36-18-29-31-24(36)21-7-6-8-23(30-21)35-16-15-34(25(35)37)22-10-9-20(17-28-22)32-11-13-33(14-12-32)26(38)39-27(3,4)5;1-16(2)31-15-25-27-21(31)18-4-3-5-20(26-18)30-13-12-29(22(30)32)19-7-6-17(14-24-19)28-10-8-23-9-11-28;1-17(2,3)25-16(24)21-10-8-20(9-11-21)13-4-5-14(19-12-13)22-7-6-18-15(22)23;1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;1-8(2)15-7-13-14-11(15)9-4-3-5-10(12)6-9;1-9(2,3)13-8(12)11-6-4-10-5-7-11;6-3-4-1-2-5-3/h6-10,17-19H,11-16H2,1-5H3;3-7,14-16,23H,8-13H2,1-2H3;4-5,12H,6-11H2,1-3H3,(H,18,23);4-5,10H,6-9H2,1-3H3;5-7H,1-4H3;3-8H,1-2H3;10H,4-7H2,1-3H3;1-2H2,(H2,4,5,6)
• InChIKey: SEFQSZRCNRNVDJ-UHFFFAOYSA-N
• XLogP: 16.12
• TPSA: 476.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 36
• Rotatable Bonds: 16
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2479.27
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-4-propan-2-yl-1,2,4-triazole;2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tert-butyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;imidazolidin-2-one;1-(5-piperazin-1-yl-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one?

The IUPAC name of 3-(3-bromophenyl)-4-propan-2-yl-1,2,4-triazole;2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tert-butyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;imidazolidin-2-one;1-(5-piperazin-1-yl-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one (CID 160810307) is 3-(3-bromophenyl)-4-propan-2-yl-1,2,4-triazole;2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tert-butyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;imidazolidin-2-one;1-(5-piperazin-1-yl-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one.

What is the SMILES notation for 3-(3-bromophenyl)-4-propan-2-yl-1,2,4-triazole;2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tert-butyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;imidazolidin-2-one;1-(5-piperazin-1-yl-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one?

The canonical SMILES for 3-(3-bromophenyl)-4-propan-2-yl-1,2,4-triazole;2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tert-butyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;imidazolidin-2-one;1-(5-piperazin-1-yl-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one is CC(C)(C)OC(=O)N1CCN(c2ccc(Br)nc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(N3CCNC3=O)nc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)n1cnnc1-c1cccc(Br)c1.CC(C)n1cnnc1-c1cccc(N2CCN(c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)C2=O)n1.CC(C)n1cnnc1-c1cccc(N2CCN(c3ccc(N4CCNCC4)cn3)C2=O)n1.CC1(C)OB(c2ccc(Br)nc2)OC1(C)C.O=C1NCCN1.

What is the InChIKey of 3-(3-bromophenyl)-4-propan-2-yl-1,2,4-triazole;2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tert-butyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;imidazolidin-2-one;1-(5-piperazin-1-yl-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one?

The InChIKey is SEFQSZRCNRNVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O3.C22H27N9O.C17H25N5O3.C14H20BrN3O2.C11H15BBrNO2.C11H12BrN3.C9H18N2O2.C3H6N2O/c1-19(2)36-18-29-31-24(36)21-7-6-8-23(30-21)35-16-15-34(25(35)37)22-10-9-20(17-28-22)32-11-13-33(14-12-32)26(38)39-27(3,4)5;1-16(2)31-15-25-27-21(31)18-4-3-5-20(26-18)30-13-12-29(22(30)32)19-7-6-17(14-24-19)28-10-8-23-9-11-28;1-17(2,3)25-16(24)21-10-8-20(9-11-21)13-4-5-14(19-12-13)22-7-6-18-15(22)23;1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;1-8(2)15-7-13-14-11(15)9-4-3-5-10(12)6-9;1-9(2,3)13-8(12)11-6-4-10-5-7-11;6-3-4-1-2-5-3/h6-10,17-19H,11-16H2,1-5H3;3-7,14-16,23H,8-13H2,1-2H3;4-5,12H,6-11H2,1-3H3,(H,18,23);4-5,10H,6-9H2,1-3H3;5-7H,1-4H3;3-8H,1-2H3;10H,4-7H2,1-3H3;1-2H2,(H2,4,5,6).

What are the key properties of 3-(3-bromophenyl)-4-propan-2-yl-1,2,4-triazole;2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tert-butyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;imidazolidin-2-one;1-(5-piperazin-1-yl-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one?

3-(3-bromophenyl)-4-propan-2-yl-1,2,4-triazole;2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tert-butyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;imidazolidin-2-one;1-(5-piperazin-1-yl-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one has a molecular weight of 2479.27 g/mol, XLogP of 16.12, 16 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromophenyl)-4-propan-2-yl-1,2,4-triazole;2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tert-butyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;imidazolidin-2-one;1-(5-piperazin-1-yl-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one is sourced from PubChem (CID 160810307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).