5-bromo-1-tert-butyl-2-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine

C66H68Br2N18 — CID 161420298

About 5-bromo-1-tert-butyl-2-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine

5-bromo-1-tert-butyl-2-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine (PubChem CID 161420298) has the molecular formula C66H68Br2N18 and a molecular weight of 1273.20 g/mol. Its IUPAC name is 5-bromo-1-tert-butyl-2-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-bromo-1-tert-butyl-2-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine
• PubChem CID: 161420298
• Molecular Formula: C66H68Br2N18
• Molecular Weight: 1273.20 g/mol
• Exact Mass: 1270.42
• IUPAC Name: 5-bromo-1-tert-butyl-2-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine
• SMILES: Cc1nc(-c2ccccc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)nn1C.Cc1nc(-c2ccccc2-c2nc3cc(Br)ccc3n2C(C)(C)C)n[nH]1.Cc1nc(-c2ccccc2-c2nc3cc(Br)ccc3n2C(C)(C)C)nn1C
• InChI: InChI=1S/C25H26N8.C21H22BrN5.C20H20BrN5/c1-15-29-22(31-32(15)5)18-8-6-7-9-19(18)23-30-20-12-16(17-13-27-24(26)28-14-17)10-11-21(20)33(23)25(2,3)4;1-13-23-19(25-26(13)5)15-8-6-7-9-16(15)20-24-17-12-14(22)10-11-18(17)27(20)21(2,3)4;1-12-22-18(25-24-12)14-7-5-6-8-15(14)19-23-16-11-13(21)9-10-17(16)26(19)20(2,3)4/h6-14H,1-5H3,(H2,26,27,28);6-12H,1-5H3;5-11H,1-4H3,(H,22,24,25)
• InChIKey: VWQHMFOYZOLAOF-UHFFFAOYSA-N
• XLogP: 15.24
• TPSA: 208.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1273.20
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-tert-butyl-2-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine?

The IUPAC name of 5-bromo-1-tert-butyl-2-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine (CID 161420298) is 5-bromo-1-tert-butyl-2-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-bromo-1-tert-butyl-2-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine?

The canonical SMILES for 5-bromo-1-tert-butyl-2-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine is Cc1nc(-c2ccccc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)nn1C.Cc1nc(-c2ccccc2-c2nc3cc(Br)ccc3n2C(C)(C)C)n[nH]1.Cc1nc(-c2ccccc2-c2nc3cc(Br)ccc3n2C(C)(C)C)nn1C.

What is the InChIKey of 5-bromo-1-tert-butyl-2-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine?

The InChIKey is VWQHMFOYZOLAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8.C21H22BrN5.C20H20BrN5/c1-15-29-22(31-32(15)5)18-8-6-7-9-19(18)23-30-20-12-16(17-13-27-24(26)28-14-17)10-11-21(20)33(23)25(2,3)4;1-13-23-19(25-26(13)5)15-8-6-7-9-16(15)20-24-17-12-14(22)10-11-18(17)27(20)21(2,3)4;1-12-22-18(25-24-12)14-7-5-6-8-15(14)19-23-16-11-13(21)9-10-17(16)26(19)20(2,3)4/h6-14H,1-5H3,(H2,26,27,28);6-12H,1-5H3;5-11H,1-4H3,(H,22,24,25).

What are the key properties of 5-bromo-1-tert-butyl-2-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine?

5-bromo-1-tert-butyl-2-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine has a molecular weight of 1273.20 g/mol, XLogP of 15.24, 7 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1-tert-butyl-2-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 161420298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).