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

C35H41N3O4 — CID 159323062

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

4-(4-butylbenzoyl)-5-[3-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]propyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one (PubChem CID 159323062) has the molecular formula C35H41N3O4 and a molecular weight of 567.73 g/mol. Its IUPAC name is 4-(4-butylbenzoyl)-5-[3-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]propyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-(4-butylbenzoyl)-5-[3-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]propyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
• PubChem CID: 159323062
• Molecular Formula: C35H41N3O4
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.31
• IUPAC Name: 4-(4-butylbenzoyl)-5-[3-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]propyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
• SMILES: CCCCc1ccc(C(=O)n2c(CCCc3ccc(OC(C)(C)C(C)=O)cc3)nn(Cc3ccc(C)cc3)c2=O)cc1
• InChI: InChI=1S/C35H41N3O4/c1-6-7-9-27-16-20-30(21-17-27)33(40)38-32(36-37(34(38)41)24-29-14-12-25(2)13-15-29)11-8-10-28-18-22-31(23-19-28)42-35(4,5)26(3)39/h12-23H,6-11,24H2,1-5H3
• InChIKey: LDZVKERSMAVNMI-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 83.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-(4-butylbenzoyl)-5-[3-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]propyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one (CID 159323062) is 4-(4-butylbenzoyl)-5-[3-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]propyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one.

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

The canonical SMILES for 4-(4-butylbenzoyl)-5-[3-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]propyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one is CCCCc1ccc(C(=O)n2c(CCCc3ccc(OC(C)(C)C(C)=O)cc3)nn(Cc3ccc(C)cc3)c2=O)cc1.

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

The InChIKey is LDZVKERSMAVNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O4/c1-6-7-9-27-16-20-30(21-17-27)33(40)38-32(36-37(34(38)41)24-29-14-12-25(2)13-15-29)11-8-10-28-18-22-31(23-19-28)42-35(4,5)26(3)39/h12-23H,6-11,24H2,1-5H3.

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

4-(4-butylbenzoyl)-5-[3-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]propyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one has a molecular weight of 567.73 g/mol, XLogP of 6.35, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-butylbenzoyl)-5-[3-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]propyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 159323062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).