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

C24H31N5O5S — CID 57318552

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

[(2S,3S)-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] methanesulfonate (PubChem CID 57318552) has the molecular formula C24H31N5O5S and a molecular weight of 501.61 g/mol. Its IUPAC name is [(2S,3S)-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(2S,3S)-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] methanesulfonate
• PubChem CID: 57318552
• Molecular Formula: C24H31N5O5S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.20
• IUPAC Name: [(2S,3S)-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] methanesulfonate
• SMILES: COc1ccc(N2CCN(c3ccc(-n4cnn([C@@H](C)[C@H](C)OS(C)(=O)=O)c4=O)cc3)CC2)cc1
• InChI: InChI=1S/C24H31N5O5S/c1-18(19(2)34-35(4,31)32)29-24(30)28(17-25-29)22-7-5-20(6-8-22)26-13-15-27(16-14-26)21-9-11-23(33-3)12-10-21/h5-12,17-19H,13-16H2,1-4H3/t18-,19-/m0/s1
• InChIKey: ZTTHNOSVJVJKCU-OALUTQOASA-N
• XLogP: 2.29
• TPSA: 98.90 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2S,3S)-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] methanesulfonate (CID 57318552) is [(2S,3S)-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] methanesulfonate.

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

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

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

The InChIKey is ZTTHNOSVJVJKCU-OALUTQOASA-N. The full InChI is InChI=1S/C24H31N5O5S/c1-18(19(2)34-35(4,31)32)29-24(30)28(17-25-29)22-7-5-20(6-8-22)26-13-15-27(16-14-26)21-9-11-23(33-3)12-10-21/h5-12,17-19H,13-16H2,1-4H3/t18-,19-/m0/s1.

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

[(2S,3S)-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] methanesulfonate has a molecular weight of 501.61 g/mol, XLogP of 2.29, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] methanesulfonate is sourced from PubChem (CID 57318552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).