dipotassium;acetonitrile;4-(azetidin-3-ylamino)butan-1-ol;2-[2-ethoxy-5-[3-(4-hydroxybutylamino)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

C53H75ClF3K2N13O15S2 — CID 165060554

About dipotassium;acetonitrile;4-(azetidin-3-ylamino)butan-1-ol;2-[2-ethoxy-5-[3-(4-hydroxybutylamino)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;4-(azetidin-3-ylamino)butan-1-ol;2-[2-ethoxy-5-[3-(4-hydroxybutylamino)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 165060554) has the molecular formula C53H75ClF3K2N13O15S2 and a molecular weight of 1369.04 g/mol. Its IUPAC name is dipotassium;acetonitrile;4-(azetidin-3-ylamino)butan-1-ol;2-[2-ethoxy-5-[3-(4-hydroxybutylamino)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;4-(azetidin-3-ylamino)butan-1-ol;2-[2-ethoxy-5-[3-(4-hydroxybutylamino)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: 165060554
• Molecular Formula: C53H75ClF3K2N13O15S2
• Molecular Weight: 1369.04 g/mol
• Exact Mass: 1367.39
• IUPAC Name: dipotassium;acetonitrile;4-(azetidin-3-ylamino)butan-1-ol;2-[2-ethoxy-5-[3-(4-hydroxybutylamino)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(NCCCCO)C4)ccc3OCC)nn12.O=C(O)C(F)(F)F.O=CO[O-].OCCCCNC1CNC1.[H-].[K+].[K+]
• InChI: InChI=1S/C24H34N6O5S.C17H19ClN4O4S.C7H16N2O.C2HF3O2.C2H3N.CH2O3.2K.H/c1-4-8-21-26-16(3)22-24(32)27-23(28-30(21)22)19-13-18(9-10-20(19)35-5-2)36(33,34)29-14-17(15-29)25-11-6-7-12-31;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;10-4-2-1-3-9-7-5-8-6-7;3-2(4,5)1(6)7;1-2-3;2-1-4-3;;;/h9-10,13,17,25,31H,4-8,11-12,14-15H2,1-3H3,(H,27,28,32);7-9H,4-6H2,1-3H3,(H,20,21,23);7-10H,1-6H2;(H,6,7);1H3;1,3H;;;/q;;;;;;2*+1;-1/p-1
• InChIKey: QWEOESYLJYDSDW-UHFFFAOYSA-M
• XLogP: -2.81
• TPSA: 403.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1369.04
LogP ≤ 5	-2.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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;4-(azetidin-3-ylamino)butan-1-ol;2-[2-ethoxy-5-[3-(4-hydroxybutylamino)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;4-(azetidin-3-ylamino)butan-1-ol;2-[2-ethoxy-5-[3-(4-hydroxybutylamino)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 165060554) is dipotassium;acetonitrile;4-(azetidin-3-ylamino)butan-1-ol;2-[2-ethoxy-5-[3-(4-hydroxybutylamino)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;4-(azetidin-3-ylamino)butan-1-ol;2-[2-ethoxy-5-[3-(4-hydroxybutylamino)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;4-(azetidin-3-ylamino)butan-1-ol;2-[2-ethoxy-5-[3-(4-hydroxybutylamino)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(NCCCCO)C4)ccc3OCC)nn12.O=C(O)C(F)(F)F.O=CO[O-].OCCCCNC1CNC1.[H-].[K+].[K+].

What is the InChIKey of dipotassium;acetonitrile;4-(azetidin-3-ylamino)butan-1-ol;2-[2-ethoxy-5-[3-(4-hydroxybutylamino)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 QWEOESYLJYDSDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H34N6O5S.C17H19ClN4O4S.C7H16N2O.C2HF3O2.C2H3N.CH2O3.2K.H/c1-4-8-21-26-16(3)22-24(32)27-23(28-30(21)22)19-13-18(9-10-20(19)35-5-2)36(33,34)29-14-17(15-29)25-11-6-7-12-31;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;10-4-2-1-3-9-7-5-8-6-7;3-2(4,5)1(6)7;1-2-3;2-1-4-3;;;/h9-10,13,17,25,31H,4-8,11-12,14-15H2,1-3H3,(H,27,28,32);7-9H,4-6H2,1-3H3,(H,20,21,23);7-10H,1-6H2;(H,6,7);1H3;1,3H;;;/q;;;;;;2*+1;-1/p-1.

What are the key properties of dipotassium;acetonitrile;4-(azetidin-3-ylamino)butan-1-ol;2-[2-ethoxy-5-[3-(4-hydroxybutylamino)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;4-(azetidin-3-ylamino)butan-1-ol;2-[2-ethoxy-5-[3-(4-hydroxybutylamino)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 1369.04 g/mol, XLogP of -2.81, 24 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;acetonitrile;4-(azetidin-3-ylamino)butan-1-ol;2-[2-ethoxy-5-[3-(4-hydroxybutylamino)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 165060554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).