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

C85H88N9O+3 — CID 160836811

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

3,4-dimethyl-5-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-4-ium;1-(2,6-dimethyl-4-phenylphenyl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethyl-4-phenylphenyl)-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium (PubChem CID 160836811) has the molecular formula C85H88N9O+3 and a molecular weight of 1251.70 g/mol. Its IUPAC name is 3,4-dimethyl-5-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-4-ium;1-(2,6-dimethyl-4-phenylphenyl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethyl-4-phenylphenyl)-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium.

Molecular Properties

• Compound Name: 3,4-dimethyl-5-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-4-ium;1-(2,6-dimethyl-4-phenylphenyl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethyl-4-phenylphenyl)-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium
• PubChem CID: 160836811
• Molecular Formula: C85H88N9O+3
• Molecular Weight: 1251.70 g/mol
• Exact Mass: 1250.71
• IUPAC Name: 3,4-dimethyl-5-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-4-ium;1-(2,6-dimethyl-4-phenylphenyl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethyl-4-phenylphenyl)-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium
• SMILES: Cc1cc(-c2ccccc2)cc(C)c1-n1nc(C)[n+](C)c1-c1c(C)ccc2c1oc1ccccc12.Cc1ccccc1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)nc(C)[n+]1C.Cc1ccccc1-c1n(-c2c(C)cc(-c3ccccc3)cc2C)nc(C)[n+]1C
• InChI: InChI=1S/C31H28N3O.C29H34N3.C25H26N3/c1-19-15-16-26-25-13-9-10-14-27(25)35-30(26)28(19)31-33(5)22(4)32-34(31)29-20(2)17-24(18-21(29)3)23-11-7-6-8-12-23;1-19(2)26-17-24(23-14-9-8-10-15-23)18-27(20(3)4)28(26)32-29(31(7)22(6)30-32)25-16-12-11-13-21(25)5;1-17-11-9-10-14-23(17)25-27(5)20(4)26-28(25)24-18(2)15-22(16-19(24)3)21-12-7-6-8-13-21/h6-18H,1-5H3;8-20H,1-7H3;6-16H,1-5H3/q3*+1
• InChIKey: IJZDCNPBBKCAEW-UHFFFAOYSA-N
• XLogP: 19.32
• TPSA: 78.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1251.70
LogP ≤ 5	19.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3,4-dimethyl-5-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-4-ium;1-(2,6-dimethyl-4-phenylphenyl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethyl-4-phenylphenyl)-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium (CID 160836811) is 3,4-dimethyl-5-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-4-ium;1-(2,6-dimethyl-4-phenylphenyl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethyl-4-phenylphenyl)-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium.

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

The canonical SMILES for 3,4-dimethyl-5-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-4-ium;1-(2,6-dimethyl-4-phenylphenyl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethyl-4-phenylphenyl)-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium is Cc1cc(-c2ccccc2)cc(C)c1-n1nc(C)[n+](C)c1-c1c(C)ccc2c1oc1ccccc12.Cc1ccccc1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)nc(C)[n+]1C.Cc1ccccc1-c1n(-c2c(C)cc(-c3ccccc3)cc2C)nc(C)[n+]1C.

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

The InChIKey is IJZDCNPBBKCAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N3O.C29H34N3.C25H26N3/c1-19-15-16-26-25-13-9-10-14-27(25)35-30(26)28(19)31-33(5)22(4)32-34(31)29-20(2)17-24(18-21(29)3)23-11-7-6-8-12-23;1-19(2)26-17-24(23-14-9-8-10-15-23)18-27(20(3)4)28(26)32-29(31(7)22(6)30-32)25-16-12-11-13-21(25)5;1-17-11-9-10-14-23(17)25-27(5)20(4)26-28(25)24-18(2)15-22(16-19(24)3)21-12-7-6-8-13-21/h6-18H,1-5H3;8-20H,1-7H3;6-16H,1-5H3/q3*+1.

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

3,4-dimethyl-5-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-4-ium;1-(2,6-dimethyl-4-phenylphenyl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethyl-4-phenylphenyl)-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium has a molecular weight of 1251.70 g/mol, XLogP of 19.32, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethyl-5-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-4-ium;1-(2,6-dimethyl-4-phenylphenyl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethyl-4-phenylphenyl)-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium is sourced from PubChem (CID 160836811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).