4-[4-[4-(5-methyl-4-oxo-3,3-diphenylhexyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one

C34H41N5O2 — CID 59140058

About 4-[4-[4-(5-methyl-4-oxo-3,3-diphenylhexyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one

4-[4-[4-(5-methyl-4-oxo-3,3-diphenylhexyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 59140058) has the molecular formula C34H41N5O2 and a molecular weight of 551.74 g/mol. Its IUPAC name is 4-[4-[4-(5-methyl-4-oxo-3,3-diphenylhexyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[4-[4-(5-methyl-4-oxo-3,3-diphenylhexyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
• PubChem CID: 59140058
• Molecular Formula: C34H41N5O2
• Molecular Weight: 551.74 g/mol
• Exact Mass: 551.33
• IUPAC Name: 4-[4-[4-(5-methyl-4-oxo-3,3-diphenylhexyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
• SMILES: CC(C)C(=O)C(CCN1CCN(c2ccc(-n3cnn(C(C)C)c3=O)cc2)CC1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H41N5O2/c1-26(2)32(40)34(28-11-7-5-8-12-28,29-13-9-6-10-14-29)19-20-36-21-23-37(24-22-36)30-15-17-31(18-16-30)38-25-35-39(27(3)4)33(38)41/h5-18,25-27H,19-24H2,1-4H3
• InChIKey: TWPSYQAKOGPFGU-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 63.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.74
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(5-methyl-4-oxo-3,3-diphenylhexyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one?

The IUPAC name of 4-[4-[4-(5-methyl-4-oxo-3,3-diphenylhexyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one (CID 59140058) is 4-[4-[4-(5-methyl-4-oxo-3,3-diphenylhexyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one.

What is the SMILES notation for 4-[4-[4-(5-methyl-4-oxo-3,3-diphenylhexyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one?

The canonical SMILES for 4-[4-[4-(5-methyl-4-oxo-3,3-diphenylhexyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one is CC(C)C(=O)C(CCN1CCN(c2ccc(-n3cnn(C(C)C)c3=O)cc2)CC1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 4-[4-[4-(5-methyl-4-oxo-3,3-diphenylhexyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one?

The InChIKey is TWPSYQAKOGPFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O2/c1-26(2)32(40)34(28-11-7-5-8-12-28,29-13-9-6-10-14-29)19-20-36-21-23-37(24-22-36)30-15-17-31(18-16-30)38-25-35-39(27(3)4)33(38)41/h5-18,25-27H,19-24H2,1-4H3.

What are the key properties of 4-[4-[4-(5-methyl-4-oxo-3,3-diphenylhexyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one?

4-[4-[4-(5-methyl-4-oxo-3,3-diphenylhexyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 551.74 g/mol, XLogP of 5.34, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(5-methyl-4-oxo-3,3-diphenylhexyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 59140058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).