4-[(2,4-dimethoxyphenyl)methyl]-2-[(3,4-dimethylphenyl)methyl]-5-[3-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]propyl]-1,2,4-triazol-3-one

C34H41N3O5 — CID 160615186

About 4-[(2,4-dimethoxyphenyl)methyl]-2-[(3,4-dimethylphenyl)methyl]-5-[3-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]propyl]-1,2,4-triazol-3-one

4-[(2,4-dimethoxyphenyl)methyl]-2-[(3,4-dimethylphenyl)methyl]-5-[3-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]propyl]-1,2,4-triazol-3-one (PubChem CID 160615186) has the molecular formula C34H41N3O5 and a molecular weight of 571.72 g/mol. Its IUPAC name is 4-[(2,4-dimethoxyphenyl)methyl]-2-[(3,4-dimethylphenyl)methyl]-5-[3-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]propyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[(2,4-dimethoxyphenyl)methyl]-2-[(3,4-dimethylphenyl)methyl]-5-[3-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]propyl]-1,2,4-triazol-3-one
• PubChem CID: 160615186
• Molecular Formula: C34H41N3O5
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.30
• IUPAC Name: 4-[(2,4-dimethoxyphenyl)methyl]-2-[(3,4-dimethylphenyl)methyl]-5-[3-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]propyl]-1,2,4-triazol-3-one
• SMILES: COc1ccc(Cn2c(CCCc3ccc(OC(C)(C)C(C)=O)cc3)nn(Cc3ccc(C)c(C)c3)c2=O)c(OC)c1
• InChI: InChI=1S/C34H41N3O5/c1-23-11-12-27(19-24(23)2)21-37-33(39)36(22-28-15-18-30(40-6)20-31(28)41-7)32(35-37)10-8-9-26-13-16-29(17-14-26)42-34(4,5)25(3)38/h11-20H,8-10,21-22H2,1-7H3
• InChIKey: RFZOXDHNVSVNFX-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 84.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethoxyphenyl)methyl]-2-[(3,4-dimethylphenyl)methyl]-5-[3-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]propyl]-1,2,4-triazol-3-one?

The IUPAC name of 4-[(2,4-dimethoxyphenyl)methyl]-2-[(3,4-dimethylphenyl)methyl]-5-[3-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]propyl]-1,2,4-triazol-3-one (CID 160615186) is 4-[(2,4-dimethoxyphenyl)methyl]-2-[(3,4-dimethylphenyl)methyl]-5-[3-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]propyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 4-[(2,4-dimethoxyphenyl)methyl]-2-[(3,4-dimethylphenyl)methyl]-5-[3-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]propyl]-1,2,4-triazol-3-one?

The canonical SMILES for 4-[(2,4-dimethoxyphenyl)methyl]-2-[(3,4-dimethylphenyl)methyl]-5-[3-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]propyl]-1,2,4-triazol-3-one is COc1ccc(Cn2c(CCCc3ccc(OC(C)(C)C(C)=O)cc3)nn(Cc3ccc(C)c(C)c3)c2=O)c(OC)c1.

What is the InChIKey of 4-[(2,4-dimethoxyphenyl)methyl]-2-[(3,4-dimethylphenyl)methyl]-5-[3-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]propyl]-1,2,4-triazol-3-one?

The InChIKey is RFZOXDHNVSVNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O5/c1-23-11-12-27(19-24(23)2)21-37-33(39)36(22-28-15-18-30(40-6)20-31(28)41-7)32(35-37)10-8-9-26-13-16-29(17-14-26)42-34(4,5)25(3)38/h11-20H,8-10,21-22H2,1-7H3.

What are the key properties of 4-[(2,4-dimethoxyphenyl)methyl]-2-[(3,4-dimethylphenyl)methyl]-5-[3-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]propyl]-1,2,4-triazol-3-one?

4-[(2,4-dimethoxyphenyl)methyl]-2-[(3,4-dimethylphenyl)methyl]-5-[3-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]propyl]-1,2,4-triazol-3-one has a molecular weight of 571.72 g/mol, XLogP of 5.70, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,4-dimethoxyphenyl)methyl]-2-[(3,4-dimethylphenyl)methyl]-5-[3-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]propyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 160615186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).