4-[azetidin-3-yl(methyl)amino]butan-1-ol;2-[2-ethoxy-5-[3-[4-hydroxybutyl(methyl)amino]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;methane;2,2,2-trifluoroacetic acid

C53H78ClF3N12O12S2 — CID 164997042

About 4-[azetidin-3-yl(methyl)amino]butan-1-ol;2-[2-ethoxy-5-[3-[4-hydroxybutyl(methyl)amino]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;methane;2,2,2-trifluoroacetic acid

4-[azetidin-3-yl(methyl)amino]butan-1-ol;2-[2-ethoxy-5-[3-[4-hydroxybutyl(methyl)amino]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;methane;2,2,2-trifluoroacetic acid (PubChem CID 164997042) has the molecular formula C53H78ClF3N12O12S2 and a molecular weight of 1231.86 g/mol. Its IUPAC name is 4-[azetidin-3-yl(methyl)amino]butan-1-ol;2-[2-ethoxy-5-[3-[4-hydroxybutyl(methyl)amino]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;methane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[azetidin-3-yl(methyl)amino]butan-1-ol;2-[2-ethoxy-5-[3-[4-hydroxybutyl(methyl)amino]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;methane;2,2,2-trifluoroacetic acid
• PubChem CID: 164997042
• Molecular Formula: C53H78ClF3N12O12S2
• Molecular Weight: 1231.86 g/mol
• Exact Mass: 1230.49
• IUPAC Name: 4-[azetidin-3-yl(methyl)amino]butan-1-ol;2-[2-ethoxy-5-[3-[4-hydroxybutyl(methyl)amino]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;methane;2,2,2-trifluoroacetic acid
• SMILES: C.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC(N(C)CCCCO)C4)ccc3OCC)nn12.CN(CCCCO)C1CNC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H36N6O5S.C17H19ClN4O4S.C8H18N2O.C2HF3O2.CH4/c1-5-9-22-26-17(3)23-25(33)27-24(28-31(22)23)20-14-19(10-11-21(20)36-6-2)37(34,35)30-15-18(16-30)29(4)12-7-8-13-32;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;1-10(4-2-3-5-11)8-6-9-7-8;3-2(4,5)1(6)7;/h10-11,14,18,32H,5-9,12-13,15-16H2,1-4H3,(H,27,28,33);7-9H,4-6H2,1-3H3,(H,20,21,23);8-9,11H,2-7H2,1H3;(H,6,7);1H4
• InChIKey: WHNIZJFAKLDEFI-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 312.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1231.86
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[azetidin-3-yl(methyl)amino]butan-1-ol;2-[2-ethoxy-5-[3-[4-hydroxybutyl(methyl)amino]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;methane;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[azetidin-3-yl(methyl)amino]butan-1-ol;2-[2-ethoxy-5-[3-[4-hydroxybutyl(methyl)amino]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;methane;2,2,2-trifluoroacetic acid (CID 164997042) is 4-[azetidin-3-yl(methyl)amino]butan-1-ol;2-[2-ethoxy-5-[3-[4-hydroxybutyl(methyl)amino]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;methane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[azetidin-3-yl(methyl)amino]butan-1-ol;2-[2-ethoxy-5-[3-[4-hydroxybutyl(methyl)amino]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;methane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[azetidin-3-yl(methyl)amino]butan-1-ol;2-[2-ethoxy-5-[3-[4-hydroxybutyl(methyl)amino]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;methane;2,2,2-trifluoroacetic acid is C.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC(N(C)CCCCO)C4)ccc3OCC)nn12.CN(CCCCO)C1CNC1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[azetidin-3-yl(methyl)amino]butan-1-ol;2-[2-ethoxy-5-[3-[4-hydroxybutyl(methyl)amino]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;methane;2,2,2-trifluoroacetic acid?

The InChIKey is WHNIZJFAKLDEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O5S.C17H19ClN4O4S.C8H18N2O.C2HF3O2.CH4/c1-5-9-22-26-17(3)23-25(33)27-24(28-31(22)23)20-14-19(10-11-21(20)36-6-2)37(34,35)30-15-18(16-30)29(4)12-7-8-13-32;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;1-10(4-2-3-5-11)8-6-9-7-8;3-2(4,5)1(6)7;/h10-11,14,18,32H,5-9,12-13,15-16H2,1-4H3,(H,27,28,33);7-9H,4-6H2,1-3H3,(H,20,21,23);8-9,11H,2-7H2,1H3;(H,6,7);1H4.

What are the key properties of 4-[azetidin-3-yl(methyl)amino]butan-1-ol;2-[2-ethoxy-5-[3-[4-hydroxybutyl(methyl)amino]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;methane;2,2,2-trifluoroacetic acid?

4-[azetidin-3-yl(methyl)amino]butan-1-ol;2-[2-ethoxy-5-[3-[4-hydroxybutyl(methyl)amino]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;methane;2,2,2-trifluoroacetic acid has a molecular weight of 1231.86 g/mol, XLogP of 5.43, 23 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[azetidin-3-yl(methyl)amino]butan-1-ol;2-[2-ethoxy-5-[3-[4-hydroxybutyl(methyl)amino]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;methane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 164997042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).