ethane;methanol;methyl trifluoromethanesulfonate;tris(5-phenyl-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine)

C80H91F3N12O7S — CID 159183712

About ethane;methanol;methyl trifluoromethanesulfonate;tris(5-phenyl-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine)

ethane;methanol;methyl trifluoromethanesulfonate;tris(5-phenyl-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine) (PubChem CID 159183712) has the molecular formula C80H91F3N12O7S and a molecular weight of 1421.75 g/mol. Its IUPAC name is ethane;methanol;methyl trifluoromethanesulfonate;tris(5-phenyl-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine).

Molecular Properties

• Compound Name: ethane;methanol;methyl trifluoromethanesulfonate;tris(5-phenyl-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine)
• PubChem CID: 159183712
• Molecular Formula: C80H91F3N12O7S
• Molecular Weight: 1421.75 g/mol
• Exact Mass: 1420.68
• IUPAC Name: ethane;methanol;methyl trifluoromethanesulfonate;tris(5-phenyl-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine)
• SMILES: CC.CO.COS(=O)(=O)C(F)(F)F.c1ccc(-c2cccc3nc(Cc4ccc(OCCN5CCCC5)cc4)nn23)cc1.c1ccc(-c2cccc3nc(Cc4ccc(OCCN5CCCC5)cc4)nn23)cc1.c1ccc(-c2cccc3nc(Cc4ccc(OCCN5CCCC5)cc4)nn23)cc1
• InChI: InChI=1S/3C25H26N4O.C2H3F3O3S.C2H6.CH4O/c3*1-2-7-21(8-3-1)23-9-6-10-25-26-24(27-29(23)25)19-20-11-13-22(14-12-20)30-18-17-28-15-4-5-16-28;1-8-9(6,7)2(3,4)5;2*1-2/h3*1-3,6-14H,4-5,15-19H2;1H3;1-2H3;2H,1H3
• InChIKey: KNFHPUPEBHKAIU-UHFFFAOYSA-N
• XLogP: 14.50
• TPSA: 191.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1421.75
LogP ≤ 5	14.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;methanol;methyl trifluoromethanesulfonate;tris(5-phenyl-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine)?

The IUPAC name of ethane;methanol;methyl trifluoromethanesulfonate;tris(5-phenyl-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine) (CID 159183712) is ethane;methanol;methyl trifluoromethanesulfonate;tris(5-phenyl-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine).

What is the SMILES notation for ethane;methanol;methyl trifluoromethanesulfonate;tris(5-phenyl-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine)?

The canonical SMILES for ethane;methanol;methyl trifluoromethanesulfonate;tris(5-phenyl-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine) is CC.CO.COS(=O)(=O)C(F)(F)F.c1ccc(-c2cccc3nc(Cc4ccc(OCCN5CCCC5)cc4)nn23)cc1.c1ccc(-c2cccc3nc(Cc4ccc(OCCN5CCCC5)cc4)nn23)cc1.c1ccc(-c2cccc3nc(Cc4ccc(OCCN5CCCC5)cc4)nn23)cc1.

What is the InChIKey of ethane;methanol;methyl trifluoromethanesulfonate;tris(5-phenyl-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine)?

The InChIKey is KNFHPUPEBHKAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C25H26N4O.C2H3F3O3S.C2H6.CH4O/c3*1-2-7-21(8-3-1)23-9-6-10-25-26-24(27-29(23)25)19-20-11-13-22(14-12-20)30-18-17-28-15-4-5-16-28;1-8-9(6,7)2(3,4)5;2*1-2/h3*1-3,6-14H,4-5,15-19H2;1H3;1-2H3;2H,1H3.

What are the key properties of ethane;methanol;methyl trifluoromethanesulfonate;tris(5-phenyl-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine)?

ethane;methanol;methyl trifluoromethanesulfonate;tris(5-phenyl-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine) has a molecular weight of 1421.75 g/mol, XLogP of 14.50, 22 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methanol;methyl trifluoromethanesulfonate;tris(5-phenyl-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine) is sourced from PubChem (CID 159183712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).