5-bromo-1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;1-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrazin-2-amine

C67H70BBrN18O2 — CID 159059180

IUPAC5-bromo-1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;1-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrazin-2-amine
SMILESCC(C)(C)n1c(-c2ccccc2-n2cncn2)nc2cc(-c3cnc(N)cn3)ccc21.CC(C)(C)n1c(-c2ccccc2-n2cncn2)nc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CC(C)(C)n1c(-c2ccccc2-n2cncn2)nc2cc(Br)ccc21
InChIInChI=1S/C25H30BN5O2.C23H22N8.C19H18BrN5/c1-23(2,3)31-21-13-12-17(26-32-24(4,5)25(6,7)33-26)14-19(21)29-22(31)18-10-8-9-11-20(18)30-16-27-15-28-30;1-23(2,3)31-20-9-8-15(18-11-27-21(24)12-26-18)10-17(20)29-22(31)16-6-4-5-7-19(16)30-14-25-13-28-30;1-19(2,3)25-17-9-8-13(20)10-15(17)23-18(25)14-6-4-5-7-16(14)24-12-21-11-22-24/h8-16H,1-7H3;4-14H,1-3H3,(H2,24,27);4-12H,1-3H3
InChIKeyJYFZIVAWKGUSLG-UHFFFAOYSA-N
MW1250.14 g/mol
LogP13.22
Rot. Bonds8

About 5-bromo-1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;1-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrazin-2-amine

5-bromo-1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;1-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrazin-2-amine (PubChem CID 159059180) has the molecular formula C67H70BBrN18O2 and a molecular weight of 1250.14 g/mol. Its IUPAC name is 5-bromo-1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;1-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrazin-2-amine.

Molecular Properties

Compound Name5-bromo-1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;1-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrazin-2-amine
PubChem CID159059180
Molecular FormulaC67H70BBrN18O2
Molecular Weight1250.14 g/mol
Exact Mass1248.52
IUPAC Name5-bromo-1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;1-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrazin-2-amine
SMILESCC(C)(C)n1c(-c2ccccc2-n2cncn2)nc2cc(-c3cnc(N)cn3)ccc21.CC(C)(C)n1c(-c2ccccc2-n2cncn2)nc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CC(C)(C)n1c(-c2ccccc2-n2cncn2)nc2cc(Br)ccc21
InChIInChI=1S/C25H30BN5O2.C23H22N8.C19H18BrN5/c1-23(2,3)31-21-13-12-17(26-32-24(4,5)25(6,7)33-26)14-19(21)29-22(31)18-10-8-9-11-20(18)30-16-27-15-28-30;1-23(2,3)31-20-9-8-15(18-11-27-21(24)12-26-18)10-17(20)29-22(31)16-6-4-5-7-19(16)30-14-25-13-28-30;1-19(2,3)25-17-9-8-13(20)10-15(17)23-18(25)14-6-4-5-7-16(14)24-12-21-11-22-24/h8-16H,1-7H3;4-14H,1-3H3,(H2,24,27);4-12H,1-3H3
InChIKeyJYFZIVAWKGUSLG-UHFFFAOYSA-N
XLogP13.22
TPSA215.85 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001250.14
LogP ≤ 513.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 5-bromo-1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;1-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrazin-2-amine with MolForge

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Related Compounds

5-Bromo-1-tert-butyl-2-[4-[2-[2-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(1,2,4-triazol-1-yl)phenyl]benzimidazole
CID 123627728
5-Bromo-1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;1-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;ethane
CID 144196515
4-bromo-2-ethylaniline;2-ethyl-4-(1-methylpyrazol-4-yl)aniline;N-[2-ethyl-4-(1-methylpyrazol-4-yl)phenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-[2-ethyl-4-(1-methylpyrazol-4-yl)phenyl]-1-methylimidazo[4,5-c]pyridin-6-amine
CID 157832043
5-bromo-1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;iodomethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 158030178
1-(6-Bromobenzimidazol-1-yl)-2-methylpropan-2-ol;methane;2-methyl-1-[6-(5-methyl-2-pyridinyl)benzimidazol-1-yl]propan-2-ol;2-methyl-1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-2-ol
CID 158179446
9-(3-Bromophenyl)carbazole;2-(5-bromo-3-pyridinyl)-1-phenylbenzimidazole;hydride;molecular hydrogen;9-[3-[5-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]phenyl]carbazole;9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
CID 158207776
8-bromo-7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-[4-(7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)indol-1-yl]ethanone;methane;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone
CID 158214437
bis(4-(2-aminopyrimidin-5-yl)-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine);4-bromo-1-fluoro-2-nitrobenzene;4-bromo-N-(2-methylbutan-2-yl)-2-nitroaniline;2-methylbutan-2-amine;5-[4-(2-methylbutan-2-ylamino)-3-nitrophenyl]pyrimidin-2-amine;5-[1-(2-methylbutan-2-yl)-2-[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 158571396
5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(3-methyl-2H-indazol-5-yl)-6-piperazin-1-ylimidazo[1,2-b]pyridazine;3-(3-methyl-1H-isoindol-5-yl)-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine
CID 158706261
CID 158787928
CID 158787928
4-bromo-2,6-difluoroaniline;N-(4-bromo-2,6-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrol-5-amine;7-bromo-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole);5-fluoro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 159022042
7-Bromo-3-chloro-1-oxido-1,2,4-benzotriazin-1-ium;3-chloro-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-(cyclohexen-1-yl)-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-cyclohexyl-7-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazine;7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-yl-1,2,4-benzotriazine;2,7-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane;1-methylcyclohexene
CID 159395267

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;1-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrazin-2-amine?
The IUPAC name of 5-bromo-1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;1-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrazin-2-amine (CID 159059180) is 5-bromo-1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;1-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrazin-2-amine.
What is the SMILES notation for 5-bromo-1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;1-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrazin-2-amine?
The canonical SMILES for 5-bromo-1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;1-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrazin-2-amine is CC(C)(C)n1c(-c2ccccc2-n2cncn2)nc2cc(-c3cnc(N)cn3)ccc21.CC(C)(C)n1c(-c2ccccc2-n2cncn2)nc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CC(C)(C)n1c(-c2ccccc2-n2cncn2)nc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;1-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrazin-2-amine?
The InChIKey is JYFZIVAWKGUSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BN5O2.C23H22N8.C19H18BrN5/c1-23(2,3)31-21-13-12-17(26-32-24(4,5)25(6,7)33-26)14-19(21)29-22(31)18-10-8-9-11-20(18)30-16-27-15-28-30;1-23(2,3)31-20-9-8-15(18-11-27-21(24)12-26-18)10-17(20)29-22(31)16-6-4-5-7-19(16)30-14-25-13-28-30;1-19(2,3)25-17-9-8-13(20)10-15(17)23-18(25)14-6-4-5-7-16(14)24-12-21-11-22-24/h8-16H,1-7H3;4-14H,1-3H3,(H2,24,27);4-12H,1-3H3.
What are the key properties of 5-bromo-1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;1-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrazin-2-amine?
5-bromo-1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;1-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrazin-2-amine has a molecular weight of 1250.14 g/mol, XLogP of 13.22, 8 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;1-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrazin-2-amine is sourced from PubChem (CID 159059180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).