4-[4-(4-tert-butylphenyl)-2-ethylphenyl]-3-[3-(4-tert-butylphenyl)phenyl]-5-(2-methyloctan-2-yl)-1,2,4-triazole

C45H57N3 — CID 131973940

About 4-[4-(4-tert-butylphenyl)-2-ethylphenyl]-3-[3-(4-tert-butylphenyl)phenyl]-5-(2-methyloctan-2-yl)-1,2,4-triazole

4-[4-(4-tert-butylphenyl)-2-ethylphenyl]-3-[3-(4-tert-butylphenyl)phenyl]-5-(2-methyloctan-2-yl)-1,2,4-triazole (PubChem CID 131973940) has the molecular formula C45H57N3 and a molecular weight of 639.97 g/mol. Its IUPAC name is 4-[4-(4-tert-butylphenyl)-2-ethylphenyl]-3-[3-(4-tert-butylphenyl)phenyl]-5-(2-methyloctan-2-yl)-1,2,4-triazole.

Molecular Properties

• Compound Name: 4-[4-(4-tert-butylphenyl)-2-ethylphenyl]-3-[3-(4-tert-butylphenyl)phenyl]-5-(2-methyloctan-2-yl)-1,2,4-triazole
• PubChem CID: 131973940
• Molecular Formula: C45H57N3
• Molecular Weight: 639.97 g/mol
• Exact Mass: 639.46
• IUPAC Name: 4-[4-(4-tert-butylphenyl)-2-ethylphenyl]-3-[3-(4-tert-butylphenyl)phenyl]-5-(2-methyloctan-2-yl)-1,2,4-triazole
• SMILES: CCCCCCC(C)(C)c1nnc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2)n1-c1ccc(-c2ccc(C(C)(C)C)cc2)cc1CC
• InChI: InChI=1S/C45H57N3/c1-11-13-14-15-29-45(9,10)42-47-46-41(37-18-16-17-35(31-37)33-19-24-38(25-20-33)43(3,4)5)48(42)40-28-23-36(30-32(40)12-2)34-21-26-39(27-22-34)44(6,7)8/h16-28,30-31H,11-15,29H2,1-10H3
• InChIKey: FIRMMRWHYDYZMZ-UHFFFAOYSA-N
• XLogP: 12.67
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.97
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-tert-butylphenyl)-2-ethylphenyl]-3-[3-(4-tert-butylphenyl)phenyl]-5-(2-methyloctan-2-yl)-1,2,4-triazole?

The IUPAC name of 4-[4-(4-tert-butylphenyl)-2-ethylphenyl]-3-[3-(4-tert-butylphenyl)phenyl]-5-(2-methyloctan-2-yl)-1,2,4-triazole (CID 131973940) is 4-[4-(4-tert-butylphenyl)-2-ethylphenyl]-3-[3-(4-tert-butylphenyl)phenyl]-5-(2-methyloctan-2-yl)-1,2,4-triazole.

What is the SMILES notation for 4-[4-(4-tert-butylphenyl)-2-ethylphenyl]-3-[3-(4-tert-butylphenyl)phenyl]-5-(2-methyloctan-2-yl)-1,2,4-triazole?

The canonical SMILES for 4-[4-(4-tert-butylphenyl)-2-ethylphenyl]-3-[3-(4-tert-butylphenyl)phenyl]-5-(2-methyloctan-2-yl)-1,2,4-triazole is CCCCCCC(C)(C)c1nnc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2)n1-c1ccc(-c2ccc(C(C)(C)C)cc2)cc1CC.

What is the InChIKey of 4-[4-(4-tert-butylphenyl)-2-ethylphenyl]-3-[3-(4-tert-butylphenyl)phenyl]-5-(2-methyloctan-2-yl)-1,2,4-triazole?

The InChIKey is FIRMMRWHYDYZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57N3/c1-11-13-14-15-29-45(9,10)42-47-46-41(37-18-16-17-35(31-37)33-19-24-38(25-20-33)43(3,4)5)48(42)40-28-23-36(30-32(40)12-2)34-21-26-39(27-22-34)44(6,7)8/h16-28,30-31H,11-15,29H2,1-10H3.

What are the key properties of 4-[4-(4-tert-butylphenyl)-2-ethylphenyl]-3-[3-(4-tert-butylphenyl)phenyl]-5-(2-methyloctan-2-yl)-1,2,4-triazole?

4-[4-(4-tert-butylphenyl)-2-ethylphenyl]-3-[3-(4-tert-butylphenyl)phenyl]-5-(2-methyloctan-2-yl)-1,2,4-triazole has a molecular weight of 639.97 g/mol, XLogP of 12.67, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-tert-butylphenyl)-2-ethylphenyl]-3-[3-(4-tert-butylphenyl)phenyl]-5-(2-methyloctan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 131973940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).