dipotassium;acetonitrile;2-(azetidin-3-yl)ethanol;2-[2-ethoxy-5-[3-(2-hydroxyethyl)azetidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;hydride;oxido formate;2,2,2-trifluoroacetic acid

C49H65ClF3K2N11O15S2 — CID 165083213

About dipotassium;acetonitrile;2-(azetidin-3-yl)ethanol;2-[2-ethoxy-5-[3-(2-hydroxyethyl)azetidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;hydride;oxido formate;2,2,2-trifluoroacetic acid

dipotassium;acetonitrile;2-(azetidin-3-yl)ethanol;2-[2-ethoxy-5-[3-(2-hydroxyethyl)azetidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;hydride;oxido formate;2,2,2-trifluoroacetic acid (PubChem CID 165083213) has the molecular formula C49H65ClF3K2N11O15S2 and a molecular weight of 1282.90 g/mol. Its IUPAC name is dipotassium;acetonitrile;2-(azetidin-3-yl)ethanol;2-[2-ethoxy-5-[3-(2-hydroxyethyl)azetidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;hydride;oxido formate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: dipotassium;acetonitrile;2-(azetidin-3-yl)ethanol;2-[2-ethoxy-5-[3-(2-hydroxyethyl)azetidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;hydride;oxido formate;2,2,2-trifluoroacetic acid
• PubChem CID: 165083213
• Molecular Formula: C49H65ClF3K2N11O15S2
• Molecular Weight: 1282.90 g/mol
• Exact Mass: 1281.30
• IUPAC Name: dipotassium;acetonitrile;2-(azetidin-3-yl)ethanol;2-[2-ethoxy-5-[3-(2-hydroxyethyl)azetidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;hydride;oxido formate;2,2,2-trifluoroacetic acid
• SMILES: CC#N.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC(CCO)C4)ccc3OCC)nn12.O=C(O)C(F)(F)F.O=CO[O-].OCCC1CNC1.[H-].[K+].[K+]
• InChI: InChI=1S/C22H29N5O5S.C17H19ClN4O4S.C5H11NO.C2HF3O2.C2H3N.CH2O3.2K.H/c1-4-6-19-23-14(3)20-22(29)24-21(25-27(19)20)17-11-16(7-8-18(17)32-5-2)33(30,31)26-12-15(13-26)9-10-28;1-4-6-14-19-10(3)15-17(23)20-16(21-22(14)15)12-9-11(27(18,24)25)7-8-13(12)26-5-2;7-2-1-5-3-6-4-5;3-2(4,5)1(6)7;1-2-3;2-1-4-3;;;/h7-8,11,15,28H,4-6,9-10,12-13H2,1-3H3,(H,24,25,29);7-9H,4-6H2,1-3H3,(H,20,21,23);5-7H,1-4H2;(H,6,7);1H3;1,3H;;;/q;;;;;;2*+1;-1/p-1
• InChIKey: RLKZXNBPLKMOHR-UHFFFAOYSA-M
• XLogP: -2.27
• TPSA: 379.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1282.90
LogP ≤ 5	-2.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;acetonitrile;2-(azetidin-3-yl)ethanol;2-[2-ethoxy-5-[3-(2-hydroxyethyl)azetidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;hydride;oxido formate;2,2,2-trifluoroacetic acid?

The IUPAC name of dipotassium;acetonitrile;2-(azetidin-3-yl)ethanol;2-[2-ethoxy-5-[3-(2-hydroxyethyl)azetidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;hydride;oxido formate;2,2,2-trifluoroacetic acid (CID 165083213) is dipotassium;acetonitrile;2-(azetidin-3-yl)ethanol;2-[2-ethoxy-5-[3-(2-hydroxyethyl)azetidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;hydride;oxido formate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for dipotassium;acetonitrile;2-(azetidin-3-yl)ethanol;2-[2-ethoxy-5-[3-(2-hydroxyethyl)azetidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;hydride;oxido formate;2,2,2-trifluoroacetic acid?

The canonical SMILES for dipotassium;acetonitrile;2-(azetidin-3-yl)ethanol;2-[2-ethoxy-5-[3-(2-hydroxyethyl)azetidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;hydride;oxido formate;2,2,2-trifluoroacetic acid is CC#N.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC(CCO)C4)ccc3OCC)nn12.O=C(O)C(F)(F)F.O=CO[O-].OCCC1CNC1.[H-].[K+].[K+].

What is the InChIKey of dipotassium;acetonitrile;2-(azetidin-3-yl)ethanol;2-[2-ethoxy-5-[3-(2-hydroxyethyl)azetidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;hydride;oxido formate;2,2,2-trifluoroacetic acid?

The InChIKey is RLKZXNBPLKMOHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H29N5O5S.C17H19ClN4O4S.C5H11NO.C2HF3O2.C2H3N.CH2O3.2K.H/c1-4-6-19-23-14(3)20-22(29)24-21(25-27(19)20)17-11-16(7-8-18(17)32-5-2)33(30,31)26-12-15(13-26)9-10-28;1-4-6-14-19-10(3)15-17(23)20-16(21-22(14)15)12-9-11(27(18,24)25)7-8-13(12)26-5-2;7-2-1-5-3-6-4-5;3-2(4,5)1(6)7;1-2-3;2-1-4-3;;;/h7-8,11,15,28H,4-6,9-10,12-13H2,1-3H3,(H,24,25,29);7-9H,4-6H2,1-3H3,(H,20,21,23);5-7H,1-4H2;(H,6,7);1H3;1,3H;;;/q;;;;;;2*+1;-1/p-1.

What are the key properties of dipotassium;acetonitrile;2-(azetidin-3-yl)ethanol;2-[2-ethoxy-5-[3-(2-hydroxyethyl)azetidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;hydride;oxido formate;2,2,2-trifluoroacetic acid?

dipotassium;acetonitrile;2-(azetidin-3-yl)ethanol;2-[2-ethoxy-5-[3-(2-hydroxyethyl)azetidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;hydride;oxido formate;2,2,2-trifluoroacetic acid has a molecular weight of 1282.90 g/mol, XLogP of -2.27, 18 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;acetonitrile;2-(azetidin-3-yl)ethanol;2-[2-ethoxy-5-[3-(2-hydroxyethyl)azetidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;hydride;oxido formate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 165083213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).