4-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylsulfinamoyloxy]-4-methylphenoxy]decanoic acid

C28H43N5O5S — CID 18731227

About 4-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylsulfinamoyloxy]-4-methylphenoxy]decanoic acid

4-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylsulfinamoyloxy]-4-methylphenoxy]decanoic acid (PubChem CID 18731227) has the molecular formula C28H43N5O5S and a molecular weight of 561.75 g/mol. Its IUPAC name is 4-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylsulfinamoyloxy]-4-methylphenoxy]decanoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylsulfinamoyloxy]-4-methylphenoxy]decanoic acid
• PubChem CID: 18731227
• Molecular Formula: C28H43N5O5S
• Molecular Weight: 561.75 g/mol
• Exact Mass: 561.30
• IUPAC Name: 4-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylsulfinamoyloxy]-4-methylphenoxy]decanoic acid
• SMILES: CCCCCCC(CCC(=O)O)Oc1ccc(C)cc1OS(=O)NC(C)(C)c1nnc2cc(C(C)(C)C)[nH]n12
• InChI: InChI=1S/C28H43N5O5S/c1-8-9-10-11-12-20(14-16-25(34)35)37-21-15-13-19(2)17-22(21)38-39(36)32-28(6,7)26-30-29-24-18-23(27(3,4)5)31-33(24)26/h13,15,17-18,20,31-32H,8-12,14,16H2,1-7H3,(H,34,35)
• InChIKey: ZLJGAHODAPAMJR-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 130.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.75
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylsulfinamoyloxy]-4-methylphenoxy]decanoic acid?

The IUPAC name of 4-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylsulfinamoyloxy]-4-methylphenoxy]decanoic acid (CID 18731227) is 4-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylsulfinamoyloxy]-4-methylphenoxy]decanoic acid.

What is the SMILES notation for 4-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylsulfinamoyloxy]-4-methylphenoxy]decanoic acid?

The canonical SMILES for 4-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylsulfinamoyloxy]-4-methylphenoxy]decanoic acid is CCCCCCC(CCC(=O)O)Oc1ccc(C)cc1OS(=O)NC(C)(C)c1nnc2cc(C(C)(C)C)[nH]n12.

What is the InChIKey of 4-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylsulfinamoyloxy]-4-methylphenoxy]decanoic acid?

The InChIKey is ZLJGAHODAPAMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N5O5S/c1-8-9-10-11-12-20(14-16-25(34)35)37-21-15-13-19(2)17-22(21)38-39(36)32-28(6,7)26-30-29-24-18-23(27(3,4)5)31-33(24)26/h13,15,17-18,20,31-32H,8-12,14,16H2,1-7H3,(H,34,35).

What are the key properties of 4-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylsulfinamoyloxy]-4-methylphenoxy]decanoic acid?

4-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylsulfinamoyloxy]-4-methylphenoxy]decanoic acid has a molecular weight of 561.75 g/mol, XLogP of 5.73, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylsulfinamoyloxy]-4-methylphenoxy]decanoic acid is sourced from PubChem (CID 18731227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).