[(3S)-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] benzoate

C30H33N5O4 — CID 59910893

About [(3S)-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] benzoate

[(3S)-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] benzoate (PubChem CID 59910893) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is [(3S)-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] benzoate.

Molecular Properties

• Compound Name: [(3S)-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] benzoate
• PubChem CID: 59910893
• Molecular Formula: C30H33N5O4
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.25
• IUPAC Name: [(3S)-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] benzoate
• SMILES: COc1ccc(N2CCN(c3ccc(-n4cnn([C@@H](C)C(C)OC(=O)c5ccccc5)c4=O)cc3)CC2)cc1
• InChI: InChI=1S/C30H33N5O4/c1-22(23(2)39-29(36)24-7-5-4-6-8-24)35-30(37)34(21-31-35)27-11-9-25(10-12-27)32-17-19-33(20-18-32)26-13-15-28(38-3)16-14-26/h4-16,21-23H,17-20H2,1-3H3/t22-,23?/m0/s1
• InChIKey: NBYQGMDRGPGFJU-NQCNTLBGSA-N
• XLogP: 4.18
• TPSA: 81.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] benzoate?

The IUPAC name of [(3S)-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] benzoate (CID 59910893) is [(3S)-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] benzoate.

What is the SMILES notation for [(3S)-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] benzoate?

The canonical SMILES for [(3S)-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] benzoate is COc1ccc(N2CCN(c3ccc(-n4cnn([C@@H](C)C(C)OC(=O)c5ccccc5)c4=O)cc3)CC2)cc1.

What is the InChIKey of [(3S)-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] benzoate?

The InChIKey is NBYQGMDRGPGFJU-NQCNTLBGSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-22(23(2)39-29(36)24-7-5-4-6-8-24)35-30(37)34(21-31-35)27-11-9-25(10-12-27)32-17-19-33(20-18-32)26-13-15-28(38-3)16-14-26/h4-16,21-23H,17-20H2,1-3H3/t22-,23?/m0/s1.

What are the key properties of [(3S)-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] benzoate?

[(3S)-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] benzoate has a molecular weight of 527.63 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] benzoate is sourced from PubChem (CID 59910893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).