1-bromo-3-fluoro-5-methylbenzene;bis(1-(3-bromo-5-methylphenyl)-4-methylpiperazine);methane;N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1-phenyl-1,2,4-triazol-3-amine;1-methylpiperidine;bis(3-nitro-1-phenyl-1,2,4-triazole);5-nitro-1H-1,2,4-triazole;phenylboronic acid;bis(1-phenyl-1,2,4-triazol-3-amine)

C100H123BBr3F4N31O8 — CID 160824716

About 1-bromo-3-fluoro-5-methylbenzene;bis(1-(3-bromo-5-methylphenyl)-4-methylpiperazine);methane;N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1-phenyl-1,2,4-triazol-3-amine;1-methylpiperidine;bis(3-nitro-1-phenyl-1,2,4-triazole);5-nitro-1H-1,2,4-triazole;phenylboronic acid;bis(1-phenyl-1,2,4-triazol-3-amine)

1-bromo-3-fluoro-5-methylbenzene;bis(1-(3-bromo-5-methylphenyl)-4-methylpiperazine);methane;N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1-phenyl-1,2,4-triazol-3-amine;1-methylpiperidine;bis(3-nitro-1-phenyl-1,2,4-triazole);5-nitro-1H-1,2,4-triazole;phenylboronic acid;bis(1-phenyl-1,2,4-triazol-3-amine) (PubChem CID 160824716) has the molecular formula C100H123BBr3F4N31O8 and a molecular weight of 2213.81 g/mol. Its IUPAC name is 1-bromo-3-fluoro-5-methylbenzene;bis(1-(3-bromo-5-methylphenyl)-4-methylpiperazine);methane;N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1-phenyl-1,2,4-triazol-3-amine;1-methylpiperidine;bis(3-nitro-1-phenyl-1,2,4-triazole);5-nitro-1H-1,2,4-triazole;phenylboronic acid;bis(1-phenyl-1,2,4-triazol-3-amine).

Molecular Properties

• Compound Name: 1-bromo-3-fluoro-5-methylbenzene;bis(1-(3-bromo-5-methylphenyl)-4-methylpiperazine);methane;N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1-phenyl-1,2,4-triazol-3-amine;1-methylpiperidine;bis(3-nitro-1-phenyl-1,2,4-triazole);5-nitro-1H-1,2,4-triazole;phenylboronic acid;bis(1-phenyl-1,2,4-triazol-3-amine)
• PubChem CID: 160824716
• Molecular Formula: C100H123BBr3F4N31O8
• Molecular Weight: 2213.81 g/mol
• Exact Mass: 2209.78
• IUPAC Name: 1-bromo-3-fluoro-5-methylbenzene;bis(1-(3-bromo-5-methylphenyl)-4-methylpiperazine);methane;N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1-phenyl-1,2,4-triazol-3-amine;1-methylpiperidine;bis(3-nitro-1-phenyl-1,2,4-triazole);5-nitro-1H-1,2,4-triazole;phenylboronic acid;bis(1-phenyl-1,2,4-triazol-3-amine)
• SMILES: C.C.C.CN1CCCCC1.CN1CCN(c2cc(Nc3ncn(-c4ccccc4)n3)cc(C(F)(F)F)c2)CC1.Cc1cc(Br)cc(N2CCN(C)CC2)c1.Cc1cc(Br)cc(N2CCN(C)CC2)c1.Cc1cc(F)cc(Br)c1.Nc1ncn(-c2ccccc2)n1.Nc1ncn(-c2ccccc2)n1.O=[N+]([O-])c1ncn(-c2ccccc2)n1.O=[N+]([O-])c1ncn(-c2ccccc2)n1.O=[N+]([O-])c1ncn[nH]1.OB(O)c1ccccc1
• InChI: InChI=1S/C20H21F3N6.2C12H17BrN2.2C8H6N4O2.2C8H8N4.C7H6BrF.C6H7BO2.C6H13N.C2H2N4O2.3CH4/c1-27-7-9-28(10-8-27)18-12-15(20(21,22)23)11-16(13-18)25-19-24-14-29(26-19)17-5-3-2-4-6-17;2*1-10-7-11(13)9-12(8-10)15-5-3-14(2)4-6-15;2*13-12(14)8-9-6-11(10-8)7-4-2-1-3-5-7;2*9-8-10-6-12(11-8)7-4-2-1-3-5-7;1-5-2-6(8)4-7(9)3-5;8-7(9)6-4-2-1-3-5-6;1-7-5-3-2-4-6-7;7-6(8)2-3-1-4-5-2;;;/h2-6,11-14H,7-10H2,1H3,(H,25,26);2*7-9H,3-6H2,1-2H3;2*1-6H;2*1-6H,(H2,9,11);2-4H,1H3;1-5,8-9H;2-6H2,1H3;1H,(H,3,4,5);3*1H4
• InChIKey: SFZTXVOGYXKJON-UHFFFAOYSA-N
• XLogP: 17.84
• TPSA: 451.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 14
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2213.81
LogP ≤ 5	17.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluoro-5-methylbenzene;bis(1-(3-bromo-5-methylphenyl)-4-methylpiperazine);methane;N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1-phenyl-1,2,4-triazol-3-amine;1-methylpiperidine;bis(3-nitro-1-phenyl-1,2,4-triazole);5-nitro-1H-1,2,4-triazole;phenylboronic acid;bis(1-phenyl-1,2,4-triazol-3-amine)?

The IUPAC name of 1-bromo-3-fluoro-5-methylbenzene;bis(1-(3-bromo-5-methylphenyl)-4-methylpiperazine);methane;N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1-phenyl-1,2,4-triazol-3-amine;1-methylpiperidine;bis(3-nitro-1-phenyl-1,2,4-triazole);5-nitro-1H-1,2,4-triazole;phenylboronic acid;bis(1-phenyl-1,2,4-triazol-3-amine) (CID 160824716) is 1-bromo-3-fluoro-5-methylbenzene;bis(1-(3-bromo-5-methylphenyl)-4-methylpiperazine);methane;N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1-phenyl-1,2,4-triazol-3-amine;1-methylpiperidine;bis(3-nitro-1-phenyl-1,2,4-triazole);5-nitro-1H-1,2,4-triazole;phenylboronic acid;bis(1-phenyl-1,2,4-triazol-3-amine).

What is the SMILES notation for 1-bromo-3-fluoro-5-methylbenzene;bis(1-(3-bromo-5-methylphenyl)-4-methylpiperazine);methane;N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1-phenyl-1,2,4-triazol-3-amine;1-methylpiperidine;bis(3-nitro-1-phenyl-1,2,4-triazole);5-nitro-1H-1,2,4-triazole;phenylboronic acid;bis(1-phenyl-1,2,4-triazol-3-amine)?

The canonical SMILES for 1-bromo-3-fluoro-5-methylbenzene;bis(1-(3-bromo-5-methylphenyl)-4-methylpiperazine);methane;N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1-phenyl-1,2,4-triazol-3-amine;1-methylpiperidine;bis(3-nitro-1-phenyl-1,2,4-triazole);5-nitro-1H-1,2,4-triazole;phenylboronic acid;bis(1-phenyl-1,2,4-triazol-3-amine) is C.C.C.CN1CCCCC1.CN1CCN(c2cc(Nc3ncn(-c4ccccc4)n3)cc(C(F)(F)F)c2)CC1.Cc1cc(Br)cc(N2CCN(C)CC2)c1.Cc1cc(Br)cc(N2CCN(C)CC2)c1.Cc1cc(F)cc(Br)c1.Nc1ncn(-c2ccccc2)n1.Nc1ncn(-c2ccccc2)n1.O=[N+]([O-])c1ncn(-c2ccccc2)n1.O=[N+]([O-])c1ncn(-c2ccccc2)n1.O=[N+]([O-])c1ncn[nH]1.OB(O)c1ccccc1.

What is the InChIKey of 1-bromo-3-fluoro-5-methylbenzene;bis(1-(3-bromo-5-methylphenyl)-4-methylpiperazine);methane;N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1-phenyl-1,2,4-triazol-3-amine;1-methylpiperidine;bis(3-nitro-1-phenyl-1,2,4-triazole);5-nitro-1H-1,2,4-triazole;phenylboronic acid;bis(1-phenyl-1,2,4-triazol-3-amine)?

The InChIKey is SFZTXVOGYXKJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6.2C12H17BrN2.2C8H6N4O2.2C8H8N4.C7H6BrF.C6H7BO2.C6H13N.C2H2N4O2.3CH4/c1-27-7-9-28(10-8-27)18-12-15(20(21,22)23)11-16(13-18)25-19-24-14-29(26-19)17-5-3-2-4-6-17;2*1-10-7-11(13)9-12(8-10)15-5-3-14(2)4-6-15;2*13-12(14)8-9-6-11(10-8)7-4-2-1-3-5-7;2*9-8-10-6-12(11-8)7-4-2-1-3-5-7;1-5-2-6(8)4-7(9)3-5;8-7(9)6-4-2-1-3-5-6;1-7-5-3-2-4-6-7;7-6(8)2-3-1-4-5-2;;;/h2-6,11-14H,7-10H2,1H3,(H,25,26);2*7-9H,3-6H2,1-2H3;2*1-6H;2*1-6H,(H2,9,11);2-4H,1H3;1-5,8-9H;2-6H2,1H3;1H,(H,3,4,5);3*1H4.

What are the key properties of 1-bromo-3-fluoro-5-methylbenzene;bis(1-(3-bromo-5-methylphenyl)-4-methylpiperazine);methane;N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1-phenyl-1,2,4-triazol-3-amine;1-methylpiperidine;bis(3-nitro-1-phenyl-1,2,4-triazole);5-nitro-1H-1,2,4-triazole;phenylboronic acid;bis(1-phenyl-1,2,4-triazol-3-amine)?

1-bromo-3-fluoro-5-methylbenzene;bis(1-(3-bromo-5-methylphenyl)-4-methylpiperazine);methane;N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1-phenyl-1,2,4-triazol-3-amine;1-methylpiperidine;bis(3-nitro-1-phenyl-1,2,4-triazole);5-nitro-1H-1,2,4-triazole;phenylboronic acid;bis(1-phenyl-1,2,4-triazol-3-amine) has a molecular weight of 2213.81 g/mol, XLogP of 17.84, 14 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-fluoro-5-methylbenzene;bis(1-(3-bromo-5-methylphenyl)-4-methylpiperazine);methane;N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1-phenyl-1,2,4-triazol-3-amine;1-methylpiperidine;bis(3-nitro-1-phenyl-1,2,4-triazole);5-nitro-1H-1,2,4-triazole;phenylboronic acid;bis(1-phenyl-1,2,4-triazol-3-amine) is sourced from PubChem (CID 160824716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).