[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methanol;[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methyl methanesulfonate;5-bromo-1-tert-butyl-2-[5-(methoxymethyl)-2-(1,2,4-triazol-1-yl)phenyl]indole;5-[1-tert-butyl-2-[5-(methoxymethyl)-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

C98H107BBr3N25O8S — CID 161043873

About [3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methanol;[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methyl methanesulfonate;5-bromo-1-tert-butyl-2-[5-(methoxymethyl)-2-(1,2,4-triazol-1-yl)phenyl]indole;5-[1-tert-butyl-2-[5-(methoxymethyl)-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methanol;[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methyl methanesulfonate;5-bromo-1-tert-butyl-2-[5-(methoxymethyl)-2-(1,2,4-triazol-1-yl)phenyl]indole;5-[1-tert-butyl-2-[5-(methoxymethyl)-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (PubChem CID 161043873) has the molecular formula C98H107BBr3N25O8S and a molecular weight of 2045.69 g/mol. Its IUPAC name is [3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methanol;[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methyl methanesulfonate;5-bromo-1-tert-butyl-2-[5-(methoxymethyl)-2-(1,2,4-triazol-1-yl)phenyl]indole;5-[1-tert-butyl-2-[5-(methoxymethyl)-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: [3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methanol;[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methyl methanesulfonate;5-bromo-1-tert-butyl-2-[5-(methoxymethyl)-2-(1,2,4-triazol-1-yl)phenyl]indole;5-[1-tert-butyl-2-[5-(methoxymethyl)-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• PubChem CID: 161043873
• Molecular Formula: C98H107BBr3N25O8S
• Molecular Weight: 2045.69 g/mol
• Exact Mass: 2041.61
• IUPAC Name: [3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methanol;[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methyl methanesulfonate;5-bromo-1-tert-butyl-2-[5-(methoxymethyl)-2-(1,2,4-triazol-1-yl)phenyl]indole;5-[1-tert-butyl-2-[5-(methoxymethyl)-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• SMILES: CC(C)(C)n1c(-c2cc(CO)ccc2-n2cncn2)nc2cc(Br)ccc21.CC(C)(C)n1c(-c2cc(COS(C)(=O)=O)ccc2-n2cncn2)nc2cc(Br)ccc21.CC1(C)OB(c2cnc(N)nc2)OC1(C)C.COCc1ccc(-n2cncn2)c(-c2cc3cc(Br)ccc3n2C(C)(C)C)c1.COCc1ccc(-n2cncn2)c(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c1
• InChI: InChI=1S/C25H26N8O.C22H23BrN4O.C21H22BrN5O3S.C20H20BrN5O.C10H16BN3O2/c1-25(2,3)33-22-8-6-17(18-11-28-24(26)29-12-18)10-20(22)31-23(33)19-9-16(13-34-4)5-7-21(19)32-15-27-14-30-32;1-22(2,3)27-19-8-6-17(23)10-16(19)11-21(27)18-9-15(12-28-4)5-7-20(18)26-14-24-13-25-26;1-21(2,3)27-19-8-6-15(22)10-17(19)25-20(27)16-9-14(11-30-31(4,28)29)5-7-18(16)26-13-23-12-24-26;1-20(2,3)26-18-7-5-14(21)9-16(18)24-19(26)15-8-13(10-27)4-6-17(15)25-12-22-11-23-25;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7/h5-12,14-15H,13H2,1-4H3,(H2,26,28,29);5-11,13-14H,12H2,1-4H3;5-10,12-13H,11H2,1-4H3;4-9,11-12,27H,10H2,1-3H3;5-6H,1-4H3,(H2,12,13,14)
• InChIKey: UBFXUMDCPSLPSZ-UHFFFAOYSA-N
• XLogP: 18.71
• TPSA: 385.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 18
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2045.69
LogP ≤ 5	18.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methanol;[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methyl methanesulfonate;5-bromo-1-tert-butyl-2-[5-(methoxymethyl)-2-(1,2,4-triazol-1-yl)phenyl]indole;5-[1-tert-butyl-2-[5-(methoxymethyl)-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?

The IUPAC name of [3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methanol;[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methyl methanesulfonate;5-bromo-1-tert-butyl-2-[5-(methoxymethyl)-2-(1,2,4-triazol-1-yl)phenyl]indole;5-[1-tert-butyl-2-[5-(methoxymethyl)-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (CID 161043873) is [3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methanol;[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methyl methanesulfonate;5-bromo-1-tert-butyl-2-[5-(methoxymethyl)-2-(1,2,4-triazol-1-yl)phenyl]indole;5-[1-tert-butyl-2-[5-(methoxymethyl)-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

What is the SMILES notation for [3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methanol;[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methyl methanesulfonate;5-bromo-1-tert-butyl-2-[5-(methoxymethyl)-2-(1,2,4-triazol-1-yl)phenyl]indole;5-[1-tert-butyl-2-[5-(methoxymethyl)-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?

The canonical SMILES for [3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methanol;[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methyl methanesulfonate;5-bromo-1-tert-butyl-2-[5-(methoxymethyl)-2-(1,2,4-triazol-1-yl)phenyl]indole;5-[1-tert-butyl-2-[5-(methoxymethyl)-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is CC(C)(C)n1c(-c2cc(CO)ccc2-n2cncn2)nc2cc(Br)ccc21.CC(C)(C)n1c(-c2cc(COS(C)(=O)=O)ccc2-n2cncn2)nc2cc(Br)ccc21.CC1(C)OB(c2cnc(N)nc2)OC1(C)C.COCc1ccc(-n2cncn2)c(-c2cc3cc(Br)ccc3n2C(C)(C)C)c1.COCc1ccc(-n2cncn2)c(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c1.

What is the InChIKey of [3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methanol;[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methyl methanesulfonate;5-bromo-1-tert-butyl-2-[5-(methoxymethyl)-2-(1,2,4-triazol-1-yl)phenyl]indole;5-[1-tert-butyl-2-[5-(methoxymethyl)-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?

The InChIKey is UBFXUMDCPSLPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O.C22H23BrN4O.C21H22BrN5O3S.C20H20BrN5O.C10H16BN3O2/c1-25(2,3)33-22-8-6-17(18-11-28-24(26)29-12-18)10-20(22)31-23(33)19-9-16(13-34-4)5-7-21(19)32-15-27-14-30-32;1-22(2,3)27-19-8-6-17(23)10-16(19)11-21(27)18-9-15(12-28-4)5-7-20(18)26-14-24-13-25-26;1-21(2,3)27-19-8-6-15(22)10-17(19)25-20(27)16-9-14(11-30-31(4,28)29)5-7-18(16)26-13-23-12-24-26;1-20(2,3)26-18-7-5-14(21)9-16(18)24-19(26)15-8-13(10-27)4-6-17(15)25-12-22-11-23-25;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7/h5-12,14-15H,13H2,1-4H3,(H2,26,28,29);5-11,13-14H,12H2,1-4H3;5-10,12-13H,11H2,1-4H3;4-9,11-12,27H,10H2,1-3H3;5-6H,1-4H3,(H2,12,13,14).

What are the key properties of [3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methanol;[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methyl methanesulfonate;5-bromo-1-tert-butyl-2-[5-(methoxymethyl)-2-(1,2,4-triazol-1-yl)phenyl]indole;5-[1-tert-butyl-2-[5-(methoxymethyl)-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?

[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methanol;[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methyl methanesulfonate;5-bromo-1-tert-butyl-2-[5-(methoxymethyl)-2-(1,2,4-triazol-1-yl)phenyl]indole;5-[1-tert-butyl-2-[5-(methoxymethyl)-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine has a molecular weight of 2045.69 g/mol, XLogP of 18.71, 18 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methanol;[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]methyl methanesulfonate;5-bromo-1-tert-butyl-2-[5-(methoxymethyl)-2-(1,2,4-triazol-1-yl)phenyl]indole;5-[1-tert-butyl-2-[5-(methoxymethyl)-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 161043873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).