2-aminoethanol;butyl 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;butyl 3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;N-(2-hydroxyethyl)-3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide;methyl 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;methyl 3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylic acid

C120H110Br2N38O13 — CID 159754932

About 2-aminoethanol;butyl 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;butyl 3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;N-(2-hydroxyethyl)-3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide;methyl 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;methyl 3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylic acid

2-aminoethanol;butyl 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;butyl 3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;N-(2-hydroxyethyl)-3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide;methyl 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;methyl 3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylic acid (PubChem CID 159754932) has the molecular formula C120H110Br2N38O13 and a molecular weight of 2452.26 g/mol. Its IUPAC name is 2-aminoethanol;butyl 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;butyl 3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;N-(2-hydroxyethyl)-3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide;methyl 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;methyl 3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-aminoethanol;butyl 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;butyl 3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;N-(2-hydroxyethyl)-3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide;methyl 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;methyl 3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylic acid
• PubChem CID: 159754932
• Molecular Formula: C120H110Br2N38O13
• Molecular Weight: 2452.26 g/mol
• Exact Mass: 2448.75
• IUPAC Name: 2-aminoethanol;butyl 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;butyl 3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;N-(2-hydroxyethyl)-3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide;methyl 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;methyl 3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylic acid
• SMILES: CCCCOC(=O)c1ccc2nnc(Cc3cccc(-c4ncc(Br)cn4)c3)n2n1.CCCCOC(=O)c1ccc2nnc(Cc3cccc(-c4ncc(C)cn4)c3)n2n1.COC(=O)c1ccc2nnc(Cc3cccc(-c4ncc(Br)cn4)c3)n2n1.COC(=O)c1ccc2nnc(Cc3cccc(-c4ncc(C)cn4)c3)n2n1.Cc1cnc(-c2cccc(Cc3nnc4ccc(C(=O)NCCO)nn34)c2)nc1.Cc1cnc(-c2cccc(Cc3nnc4ccc(C(=O)O)nn34)c2)nc1.NCCO
• InChI: InChI=1S/C22H22N6O2.C21H19BrN6O2.C20H19N7O2.C19H16N6O2.C18H13BrN6O2.C18H14N6O2.C2H7NO/c1-3-4-10-30-22(29)18-8-9-19-25-26-20(28(19)27-18)12-16-6-5-7-17(11-16)21-23-13-15(2)14-24-21;1-2-3-9-30-21(29)17-7-8-18-25-26-19(28(18)27-17)11-14-5-4-6-15(10-14)20-23-12-16(22)13-24-20;1-13-11-22-19(23-12-13)15-4-2-3-14(9-15)10-18-25-24-17-6-5-16(26-27(17)18)20(29)21-7-8-28;1-12-10-20-18(21-11-12)14-5-3-4-13(8-14)9-17-23-22-16-7-6-15(19(26)27-2)24-25(16)17;1-27-18(26)14-5-6-15-22-23-16(25(15)24-14)8-11-3-2-4-12(7-11)17-20-9-13(19)10-21-17;1-11-9-19-17(20-10-11)13-4-2-3-12(7-13)8-16-22-21-15-6-5-14(18(25)26)23-24(15)16;3-1-2-4/h5-9,11,13-14H,3-4,10,12H2,1-2H3;4-8,10,12-13H,2-3,9,11H2,1H3;2-6,9,11-12,28H,7-8,10H2,1H3,(H,21,29);3-8,10-11H,9H2,1-2H3;2-7,9-10H,8H2,1H3;2-7,9-10H,8H2,1H3,(H,25,26);4H,1-3H2
• InChIKey: NEDFGOWMCXWZAB-UHFFFAOYSA-N
• XLogP: 14.64
• TPSA: 651.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 49
• Rotatable Bonds: 33
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2452.26
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;butyl 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;butyl 3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;N-(2-hydroxyethyl)-3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide;methyl 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;methyl 3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylic acid?

The IUPAC name of 2-aminoethanol;butyl 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;butyl 3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;N-(2-hydroxyethyl)-3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide;methyl 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;methyl 3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylic acid (CID 159754932) is 2-aminoethanol;butyl 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;butyl 3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;N-(2-hydroxyethyl)-3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide;methyl 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;methyl 3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylic acid.

What is the SMILES notation for 2-aminoethanol;butyl 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;butyl 3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;N-(2-hydroxyethyl)-3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide;methyl 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;methyl 3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylic acid?

The canonical SMILES for 2-aminoethanol;butyl 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;butyl 3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;N-(2-hydroxyethyl)-3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide;methyl 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;methyl 3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylic acid is CCCCOC(=O)c1ccc2nnc(Cc3cccc(-c4ncc(Br)cn4)c3)n2n1.CCCCOC(=O)c1ccc2nnc(Cc3cccc(-c4ncc(C)cn4)c3)n2n1.COC(=O)c1ccc2nnc(Cc3cccc(-c4ncc(Br)cn4)c3)n2n1.COC(=O)c1ccc2nnc(Cc3cccc(-c4ncc(C)cn4)c3)n2n1.Cc1cnc(-c2cccc(Cc3nnc4ccc(C(=O)NCCO)nn34)c2)nc1.Cc1cnc(-c2cccc(Cc3nnc4ccc(C(=O)O)nn34)c2)nc1.NCCO.

What is the InChIKey of 2-aminoethanol;butyl 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;butyl 3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;N-(2-hydroxyethyl)-3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide;methyl 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;methyl 3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylic acid?

The InChIKey is NEDFGOWMCXWZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2.C21H19BrN6O2.C20H19N7O2.C19H16N6O2.C18H13BrN6O2.C18H14N6O2.C2H7NO/c1-3-4-10-30-22(29)18-8-9-19-25-26-20(28(19)27-18)12-16-6-5-7-17(11-16)21-23-13-15(2)14-24-21;1-2-3-9-30-21(29)17-7-8-18-25-26-19(28(18)27-17)11-14-5-4-6-15(10-14)20-23-12-16(22)13-24-20;1-13-11-22-19(23-12-13)15-4-2-3-14(9-15)10-18-25-24-17-6-5-16(26-27(17)18)20(29)21-7-8-28;1-12-10-20-18(21-11-12)14-5-3-4-13(8-14)9-17-23-22-16-7-6-15(19(26)27-2)24-25(16)17;1-27-18(26)14-5-6-15-22-23-16(25(15)24-14)8-11-3-2-4-12(7-11)17-20-9-13(19)10-21-17;1-11-9-19-17(20-10-11)13-4-2-3-12(7-13)8-16-22-21-15-6-5-14(18(25)26)23-24(15)16;3-1-2-4/h5-9,11,13-14H,3-4,10,12H2,1-2H3;4-8,10,12-13H,2-3,9,11H2,1H3;2-6,9,11-12,28H,7-8,10H2,1H3,(H,21,29);3-8,10-11H,9H2,1-2H3;2-7,9-10H,8H2,1H3;2-7,9-10H,8H2,1H3,(H,25,26);4H,1-3H2.

What are the key properties of 2-aminoethanol;butyl 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;butyl 3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;N-(2-hydroxyethyl)-3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide;methyl 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;methyl 3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylic acid?

2-aminoethanol;butyl 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;butyl 3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;N-(2-hydroxyethyl)-3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide;methyl 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;methyl 3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylic acid has a molecular weight of 2452.26 g/mol, XLogP of 14.64, 33 rotatable bonds, 5 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethanol;butyl 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;butyl 3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;N-(2-hydroxyethyl)-3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide;methyl 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;methyl 3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate;3-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylic acid is sourced from PubChem (CID 159754932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).