3-(3,5-dimethylphenyl)-1-(2,6-dimethyl-4-phenylphenyl)-4-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium

C32H32N3+ — CID 140855347

About 3-(3,5-dimethylphenyl)-1-(2,6-dimethyl-4-phenylphenyl)-4-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium

3-(3,5-dimethylphenyl)-1-(2,6-dimethyl-4-phenylphenyl)-4-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium (PubChem CID 140855347) has the molecular formula C32H32N3+ and a molecular weight of 458.63 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-1-(2,6-dimethyl-4-phenylphenyl)-4-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium.

Molecular Properties

• Compound Name: 3-(3,5-dimethylphenyl)-1-(2,6-dimethyl-4-phenylphenyl)-4-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium
• PubChem CID: 140855347
• Molecular Formula: C32H32N3+
• Molecular Weight: 458.63 g/mol
• Exact Mass: 458.26
• IUPAC Name: 3-(3,5-dimethylphenyl)-1-(2,6-dimethyl-4-phenylphenyl)-4-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium
• SMILES: Cc1cc(C)cc(-c2nn(-c3c(C)cc(-c4ccccc4)cc3C)c(-c3ccccc3C)[n+]2C)c1
• InChI: InChI=1S/C32H32N3/c1-21-16-22(2)18-28(17-21)31-33-35(32(34(31)6)29-15-11-10-12-23(29)3)30-24(4)19-27(20-25(30)5)26-13-8-7-9-14-26/h7-20H,1-6H3/q+1
• InChIKey: XAEFGLWCLBRJMK-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 21.70 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.63
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-1-(2,6-dimethyl-4-phenylphenyl)-4-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium?

The IUPAC name of 3-(3,5-dimethylphenyl)-1-(2,6-dimethyl-4-phenylphenyl)-4-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium (CID 140855347) is 3-(3,5-dimethylphenyl)-1-(2,6-dimethyl-4-phenylphenyl)-4-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium.

What is the SMILES notation for 3-(3,5-dimethylphenyl)-1-(2,6-dimethyl-4-phenylphenyl)-4-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium?

The canonical SMILES for 3-(3,5-dimethylphenyl)-1-(2,6-dimethyl-4-phenylphenyl)-4-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium is Cc1cc(C)cc(-c2nn(-c3c(C)cc(-c4ccccc4)cc3C)c(-c3ccccc3C)[n+]2C)c1.

What is the InChIKey of 3-(3,5-dimethylphenyl)-1-(2,6-dimethyl-4-phenylphenyl)-4-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium?

The InChIKey is XAEFGLWCLBRJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N3/c1-21-16-22(2)18-28(17-21)31-33-35(32(34(31)6)29-15-11-10-12-23(29)3)30-24(4)19-27(20-25(30)5)26-13-8-7-9-14-26/h7-20H,1-6H3/q+1.

What are the key properties of 3-(3,5-dimethylphenyl)-1-(2,6-dimethyl-4-phenylphenyl)-4-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium?

3-(3,5-dimethylphenyl)-1-(2,6-dimethyl-4-phenylphenyl)-4-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium has a molecular weight of 458.63 g/mol, XLogP of 7.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethylphenyl)-1-(2,6-dimethyl-4-phenylphenyl)-4-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium is sourced from PubChem (CID 140855347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).