dipotassium;acetonitrile;3-(azetidin-3-yl)propan-1-ol;2-[2-ethoxy-5-[3-(3-hydroxypropyl)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

C51H69ClF3K2N11O15S2 — CID 165048430

About dipotassium;acetonitrile;3-(azetidin-3-yl)propan-1-ol;2-[2-ethoxy-5-[3-(3-hydroxypropyl)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;3-(azetidin-3-yl)propan-1-ol;2-[2-ethoxy-5-[3-(3-hydroxypropyl)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 165048430) has the molecular formula C51H69ClF3K2N11O15S2 and a molecular weight of 1310.95 g/mol. Its IUPAC name is dipotassium;acetonitrile;3-(azetidin-3-yl)propan-1-ol;2-[2-ethoxy-5-[3-(3-hydroxypropyl)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;3-(azetidin-3-yl)propan-1-ol;2-[2-ethoxy-5-[3-(3-hydroxypropyl)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: 165048430
• Molecular Formula: C51H69ClF3K2N11O15S2
• Molecular Weight: 1310.95 g/mol
• Exact Mass: 1309.33
• IUPAC Name: dipotassium;acetonitrile;3-(azetidin-3-yl)propan-1-ol;2-[2-ethoxy-5-[3-(3-hydroxypropyl)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(CCCO)C4)ccc3OCC)nn12.O=C(O)C(F)(F)F.O=CO[O-].OCCCC1CNC1.[H-].[K+].[K+]
• InChI: InChI=1S/C23H31N5O5S.C17H19ClN4O4S.C6H13NO.C2HF3O2.C2H3N.CH2O3.2K.H/c1-4-7-20-24-15(3)21-23(30)25-22(26-28(20)21)18-12-17(9-10-19(18)33-5-2)34(31,32)27-13-16(14-27)8-6-11-29;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;8-3-1-2-6-4-7-5-6;3-2(4,5)1(6)7;1-2-3;2-1-4-3;;;/h9-10,12,16,29H,4-8,11,13-14H2,1-3H3,(H,25,26,30);7-9H,4-6H2,1-3H3,(H,20,21,23);6-8H,1-5H2;(H,6,7);1H3;1,3H;;;/q;;;;;;2*+1;-1/p-1
• InChIKey: NWJVDNDTDGMDKA-UHFFFAOYSA-M
• XLogP: -1.49
• TPSA: 379.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1310.95
LogP ≤ 5	-1.49
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;3-(azetidin-3-yl)propan-1-ol;2-[2-ethoxy-5-[3-(3-hydroxypropyl)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;3-(azetidin-3-yl)propan-1-ol;2-[2-ethoxy-5-[3-(3-hydroxypropyl)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 165048430) is dipotassium;acetonitrile;3-(azetidin-3-yl)propan-1-ol;2-[2-ethoxy-5-[3-(3-hydroxypropyl)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;3-(azetidin-3-yl)propan-1-ol;2-[2-ethoxy-5-[3-(3-hydroxypropyl)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;3-(azetidin-3-yl)propan-1-ol;2-[2-ethoxy-5-[3-(3-hydroxypropyl)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(CCCO)C4)ccc3OCC)nn12.O=C(O)C(F)(F)F.O=CO[O-].OCCCC1CNC1.[H-].[K+].[K+].

What is the InChIKey of dipotassium;acetonitrile;3-(azetidin-3-yl)propan-1-ol;2-[2-ethoxy-5-[3-(3-hydroxypropyl)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 NWJVDNDTDGMDKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H31N5O5S.C17H19ClN4O4S.C6H13NO.C2HF3O2.C2H3N.CH2O3.2K.H/c1-4-7-20-24-15(3)21-23(30)25-22(26-28(20)21)18-12-17(9-10-19(18)33-5-2)34(31,32)27-13-16(14-27)8-6-11-29;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;8-3-1-2-6-4-7-5-6;3-2(4,5)1(6)7;1-2-3;2-1-4-3;;;/h9-10,12,16,29H,4-8,11,13-14H2,1-3H3,(H,25,26,30);7-9H,4-6H2,1-3H3,(H,20,21,23);6-8H,1-5H2;(H,6,7);1H3;1,3H;;;/q;;;;;;2*+1;-1/p-1.

What are the key properties of dipotassium;acetonitrile;3-(azetidin-3-yl)propan-1-ol;2-[2-ethoxy-5-[3-(3-hydroxypropyl)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;3-(azetidin-3-yl)propan-1-ol;2-[2-ethoxy-5-[3-(3-hydroxypropyl)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 1310.95 g/mol, XLogP of -1.49, 20 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;acetonitrile;3-(azetidin-3-yl)propan-1-ol;2-[2-ethoxy-5-[3-(3-hydroxypropyl)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 165048430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).