1-(2,4-dimethyldibenzofuran-3-yl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium

C98H102N12O3+4 — CID 158285578

About 1-(2,4-dimethyldibenzofuran-3-yl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium

1-(2,4-dimethyldibenzofuran-3-yl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium (PubChem CID 158285578) has the molecular formula C98H102N12O3+4 and a molecular weight of 1495.97 g/mol. Its IUPAC name is 1-(2,4-dimethyldibenzofuran-3-yl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium.

Molecular Properties

• Compound Name: 1-(2,4-dimethyldibenzofuran-3-yl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium
• PubChem CID: 158285578
• Molecular Formula: C98H102N12O3+4
• Molecular Weight: 1495.97 g/mol
• Exact Mass: 1494.82
• IUPAC Name: 1-(2,4-dimethyldibenzofuran-3-yl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium
• SMILES: Cc1cc2c(oc3ccccc32)c(C)c1-n1nc(C)[n+](C)c1-c1c(C)ccc2c1oc1ccccc12.Cc1cccc(C)c1-n1nc(C)[n+](C)c1-c1c(C)ccc2c1oc1ccccc12.Cc1ccccc1-c1n(-c2c(C(C)C)cccc2C(C)C)nc(C)[n+]1C.Cc1ccccc1-c1n(-c2c(C)cccc2C)nc(C)[n+]1C
• InChI: InChI=1S/C31H26N3O2.C25H24N3O.C23H30N3.C19H22N3/c1-17-14-15-23-21-10-6-8-12-25(21)36-30(23)27(17)31-33(5)20(4)32-34(31)28-18(2)16-24-22-11-7-9-13-26(22)35-29(24)19(28)3;1-15-13-14-20-19-11-6-7-12-21(19)29-24(20)22(15)25-27(5)18(4)26-28(25)23-16(2)9-8-10-17(23)3;1-15(2)19-13-10-14-20(16(3)4)22(19)26-23(25(7)18(6)24-26)21-12-9-8-11-17(21)5;1-13-9-6-7-12-17(13)19-21(5)16(4)20-22(19)18-14(2)10-8-11-15(18)3/h6-16H,1-5H3;6-14H,1-5H3;8-16H,1-7H3;6-12H,1-5H3/q4*+1
• InChIKey: XEXXQEZATWDFDT-UHFFFAOYSA-N
• XLogP: 21.72
• TPSA: 126.22 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1495.97
LogP ≤ 5	21.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyldibenzofuran-3-yl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium?

The IUPAC name of 1-(2,4-dimethyldibenzofuran-3-yl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium (CID 158285578) is 1-(2,4-dimethyldibenzofuran-3-yl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium.

What is the SMILES notation for 1-(2,4-dimethyldibenzofuran-3-yl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium?

The canonical SMILES for 1-(2,4-dimethyldibenzofuran-3-yl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium is Cc1cc2c(oc3ccccc32)c(C)c1-n1nc(C)[n+](C)c1-c1c(C)ccc2c1oc1ccccc12.Cc1cccc(C)c1-n1nc(C)[n+](C)c1-c1c(C)ccc2c1oc1ccccc12.Cc1ccccc1-c1n(-c2c(C(C)C)cccc2C(C)C)nc(C)[n+]1C.Cc1ccccc1-c1n(-c2c(C)cccc2C)nc(C)[n+]1C.

What is the InChIKey of 1-(2,4-dimethyldibenzofuran-3-yl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium?

The InChIKey is XEXXQEZATWDFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N3O2.C25H24N3O.C23H30N3.C19H22N3/c1-17-14-15-23-21-10-6-8-12-25(21)36-30(23)27(17)31-33(5)20(4)32-34(31)28-18(2)16-24-22-11-7-9-13-26(22)35-29(24)19(28)3;1-15-13-14-20-19-11-6-7-12-21(19)29-24(20)22(15)25-27(5)18(4)26-28(25)23-16(2)9-8-10-17(23)3;1-15(2)19-13-10-14-20(16(3)4)22(19)26-23(25(7)18(6)24-26)21-12-9-8-11-17(21)5;1-13-9-6-7-12-17(13)19-21(5)16(4)20-22(19)18-14(2)10-8-11-15(18)3/h6-16H,1-5H3;6-14H,1-5H3;8-16H,1-7H3;6-12H,1-5H3/q4*+1.

What are the key properties of 1-(2,4-dimethyldibenzofuran-3-yl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium?

1-(2,4-dimethyldibenzofuran-3-yl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium has a molecular weight of 1495.97 g/mol, XLogP of 21.72, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethyldibenzofuran-3-yl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium is sourced from PubChem (CID 158285578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).