4-[2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid

C25H30N4O6S — CID 171667825

About 4-[2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid

4-[2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid (PubChem CID 171667825) has the molecular formula C25H30N4O6S and a molecular weight of 514.60 g/mol. Its IUPAC name is 4-[2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid.

Molecular Properties

• Compound Name: 4-[2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid
• PubChem CID: 171667825
• Molecular Formula: C25H30N4O6S
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.19
• IUPAC Name: 4-[2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid
• SMILES: Cc1ccc(OCc2nnc(SCCN3CCOCC3)n2Cc2ccccc2)cc1.O=C(O)C(=O)O
• InChI: InChI=1S/C23H28N4O2S.C2H2O4/c1-19-7-9-21(10-8-19)29-18-22-24-25-23(27(22)17-20-5-3-2-4-6-20)30-16-13-26-11-14-28-15-12-26;3-1(4)2(5)6/h2-10H,11-18H2,1H3;(H,3,4)(H,5,6)
• InChIKey: ZECCIKMGJBNPOU-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 127.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid?

The IUPAC name of 4-[2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid (CID 171667825) is 4-[2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid.

What is the SMILES notation for 4-[2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid?

The canonical SMILES for 4-[2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid is Cc1ccc(OCc2nnc(SCCN3CCOCC3)n2Cc2ccccc2)cc1.O=C(O)C(=O)O.

What is the InChIKey of 4-[2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid?

The InChIKey is ZECCIKMGJBNPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S.C2H2O4/c1-19-7-9-21(10-8-19)29-18-22-24-25-23(27(22)17-20-5-3-2-4-6-20)30-16-13-26-11-14-28-15-12-26;3-1(4)2(5)6/h2-10H,11-18H2,1H3;(H,3,4)(H,5,6).

What are the key properties of 4-[2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid?

4-[2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid has a molecular weight of 514.60 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid is sourced from PubChem (CID 171667825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).