lithium;1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;2-(5-bromo-3-pyridinyl)acetic acid;methyl 2-(5-bromo-3-pyridinyl)acetate;methyl 2-[5-(3-methylphenyl)-3-pyridinyl]acetate;(3-methylphenyl)boronic acid;2-[5-(3-methylphenyl)-3-pyridinyl]acetic acid;bis(N-methyl-1-[4-[6-[[2-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide);thionyl dichloride;hydroxide;hydrochloride

C115H120BBr2Cl3F6LiN27O19S — CID 159226308

About lithium;1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;2-(5-bromo-3-pyridinyl)acetic acid;methyl 2-(5-bromo-3-pyridinyl)acetate;methyl 2-[5-(3-methylphenyl)-3-pyridinyl]acetate;(3-methylphenyl)boronic acid;2-[5-(3-methylphenyl)-3-pyridinyl]acetic acid;bis(N-methyl-1-[4-[6-[[2-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide);thionyl dichloride;hydroxide;hydrochloride

lithium;1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;2-(5-bromo-3-pyridinyl)acetic acid;methyl 2-(5-bromo-3-pyridinyl)acetate;methyl 2-[5-(3-methylphenyl)-3-pyridinyl]acetate;(3-methylphenyl)boronic acid;2-[5-(3-methylphenyl)-3-pyridinyl]acetic acid;bis(N-methyl-1-[4-[6-[[2-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide);thionyl dichloride;hydroxide;hydrochloride (PubChem CID 159226308) has the molecular formula C115H120BBr2Cl3F6LiN27O19S and a molecular weight of 2614.37 g/mol. Its IUPAC name is lithium;1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;2-(5-bromo-3-pyridinyl)acetic acid;methyl 2-(5-bromo-3-pyridinyl)acetate;methyl 2-[5-(3-methylphenyl)-3-pyridinyl]acetate;(3-methylphenyl)boronic acid;2-[5-(3-methylphenyl)-3-pyridinyl]acetic acid;bis(N-methyl-1-[4-[6-[[2-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide);thionyl dichloride;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: lithium;1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;2-(5-bromo-3-pyridinyl)acetic acid;methyl 2-(5-bromo-3-pyridinyl)acetate;methyl 2-[5-(3-methylphenyl)-3-pyridinyl]acetate;(3-methylphenyl)boronic acid;2-[5-(3-methylphenyl)-3-pyridinyl]acetic acid;bis(N-methyl-1-[4-[6-[[2-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide);thionyl dichloride;hydroxide;hydrochloride
• PubChem CID: 159226308
• Molecular Formula: C115H120BBr2Cl3F6LiN27O19S
• Molecular Weight: 2614.37 g/mol
• Exact Mass: 2609.66
• IUPAC Name: lithium;1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;2-(5-bromo-3-pyridinyl)acetic acid;methyl 2-(5-bromo-3-pyridinyl)acetate;methyl 2-[5-(3-methylphenyl)-3-pyridinyl]acetate;(3-methylphenyl)boronic acid;2-[5-(3-methylphenyl)-3-pyridinyl]acetic acid;bis(N-methyl-1-[4-[6-[[2-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide);thionyl dichloride;hydroxide;hydrochloride
• SMILES: CNC(=O)c1cn(CCCCc2ccc(N)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cncc(-c4cccc(OC(F)(F)F)c4)c3)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cncc(-c4cccc(OC(F)(F)F)c4)c3)nn2)nn1.COC(=O)Cc1cncc(-c2cccc(C)c2)c1.COC(=O)Cc1cncc(Br)c1.Cc1cccc(-c2cncc(CC(=O)O)c2)c1.Cc1cccc(B(O)O)c1.Cl.O=C(O)Cc1cncc(Br)c1.O=S(Cl)Cl.[Li+].[OH-]
• InChI: InChI=1S/2C26H25F3N8O3.C15H15NO2.C14H13NO2.C12H17N7O.C8H8BrNO2.C7H9BO2.C7H6BrNO2.Cl2OS.ClH.Li.H2O/c2*1-30-25(39)22-16-37(36-34-22)10-3-2-6-20-8-9-23(35-33-20)32-24(38)12-17-11-19(15-31-14-17)18-5-4-7-21(13-18)40-26(27,28)29;1-11-4-3-5-13(6-11)14-7-12(9-16-10-14)8-15(17)18-2;1-10-3-2-4-12(5-10)13-6-11(7-14(16)17)8-15-9-13;1-14-12(20)10-8-19(18-16-10)7-3-2-4-9-5-6-11(13)17-15-9;1-12-8(11)3-6-2-7(9)5-10-4-6;1-6-3-2-4-7(5-6)8(9)10;8-6-1-5(2-7(10)11)3-9-4-6;1-4(2)3;;;/h2*4-5,7-9,11,13-16H,2-3,6,10,12H2,1H3,(H,30,39)(H,32,35,38);3-7,9-10H,8H2,1-2H3;2-6,8-9H,7H2,1H3,(H,16,17);5-6,8H,2-4,7H2,1H3,(H2,13,17)(H,14,20);2,4-5H,3H2,1H3;2-5,9-10H,1H3;1,3-4H,2H2,(H,10,11);;1H;;1H2/q;;;;;;;;;;+1;/p-1
• InChIKey: GVUDQABLERWLML-UHFFFAOYSA-M
• XLogP: 13.67
• TPSA: 651.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 39
• Rotatable Bonds: 39
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2614.37
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;2-(5-bromo-3-pyridinyl)acetic acid;methyl 2-(5-bromo-3-pyridinyl)acetate;methyl 2-[5-(3-methylphenyl)-3-pyridinyl]acetate;(3-methylphenyl)boronic acid;2-[5-(3-methylphenyl)-3-pyridinyl]acetic acid;bis(N-methyl-1-[4-[6-[[2-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide);thionyl dichloride;hydroxide;hydrochloride?

The IUPAC name of lithium;1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;2-(5-bromo-3-pyridinyl)acetic acid;methyl 2-(5-bromo-3-pyridinyl)acetate;methyl 2-[5-(3-methylphenyl)-3-pyridinyl]acetate;(3-methylphenyl)boronic acid;2-[5-(3-methylphenyl)-3-pyridinyl]acetic acid;bis(N-methyl-1-[4-[6-[[2-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide);thionyl dichloride;hydroxide;hydrochloride (CID 159226308) is lithium;1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;2-(5-bromo-3-pyridinyl)acetic acid;methyl 2-(5-bromo-3-pyridinyl)acetate;methyl 2-[5-(3-methylphenyl)-3-pyridinyl]acetate;(3-methylphenyl)boronic acid;2-[5-(3-methylphenyl)-3-pyridinyl]acetic acid;bis(N-methyl-1-[4-[6-[[2-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide);thionyl dichloride;hydroxide;hydrochloride.

What is the SMILES notation for lithium;1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;2-(5-bromo-3-pyridinyl)acetic acid;methyl 2-(5-bromo-3-pyridinyl)acetate;methyl 2-[5-(3-methylphenyl)-3-pyridinyl]acetate;(3-methylphenyl)boronic acid;2-[5-(3-methylphenyl)-3-pyridinyl]acetic acid;bis(N-methyl-1-[4-[6-[[2-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide);thionyl dichloride;hydroxide;hydrochloride?

The canonical SMILES for lithium;1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;2-(5-bromo-3-pyridinyl)acetic acid;methyl 2-(5-bromo-3-pyridinyl)acetate;methyl 2-[5-(3-methylphenyl)-3-pyridinyl]acetate;(3-methylphenyl)boronic acid;2-[5-(3-methylphenyl)-3-pyridinyl]acetic acid;bis(N-methyl-1-[4-[6-[[2-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide);thionyl dichloride;hydroxide;hydrochloride is CNC(=O)c1cn(CCCCc2ccc(N)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cncc(-c4cccc(OC(F)(F)F)c4)c3)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cncc(-c4cccc(OC(F)(F)F)c4)c3)nn2)nn1.COC(=O)Cc1cncc(-c2cccc(C)c2)c1.COC(=O)Cc1cncc(Br)c1.Cc1cccc(-c2cncc(CC(=O)O)c2)c1.Cc1cccc(B(O)O)c1.Cl.O=C(O)Cc1cncc(Br)c1.O=S(Cl)Cl.[Li+].[OH-].

What is the InChIKey of lithium;1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;2-(5-bromo-3-pyridinyl)acetic acid;methyl 2-(5-bromo-3-pyridinyl)acetate;methyl 2-[5-(3-methylphenyl)-3-pyridinyl]acetate;(3-methylphenyl)boronic acid;2-[5-(3-methylphenyl)-3-pyridinyl]acetic acid;bis(N-methyl-1-[4-[6-[[2-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide);thionyl dichloride;hydroxide;hydrochloride?

The InChIKey is GVUDQABLERWLML-UHFFFAOYSA-M. The full InChI is InChI=1S/2C26H25F3N8O3.C15H15NO2.C14H13NO2.C12H17N7O.C8H8BrNO2.C7H9BO2.C7H6BrNO2.Cl2OS.ClH.Li.H2O/c2*1-30-25(39)22-16-37(36-34-22)10-3-2-6-20-8-9-23(35-33-20)32-24(38)12-17-11-19(15-31-14-17)18-5-4-7-21(13-18)40-26(27,28)29;1-11-4-3-5-13(6-11)14-7-12(9-16-10-14)8-15(17)18-2;1-10-3-2-4-12(5-10)13-6-11(7-14(16)17)8-15-9-13;1-14-12(20)10-8-19(18-16-10)7-3-2-4-9-5-6-11(13)17-15-9;1-12-8(11)3-6-2-7(9)5-10-4-6;1-6-3-2-4-7(5-6)8(9)10;8-6-1-5(2-7(10)11)3-9-4-6;1-4(2)3;;;/h2*4-5,7-9,11,13-16H,2-3,6,10,12H2,1H3,(H,30,39)(H,32,35,38);3-7,9-10H,8H2,1-2H3;2-6,8-9H,7H2,1H3,(H,16,17);5-6,8H,2-4,7H2,1H3,(H2,13,17)(H,14,20);2,4-5H,3H2,1H3;2-5,9-10H,1H3;1,3-4H,2H2,(H,10,11);;1H;;1H2/q;;;;;;;;;;+1;/p-1.

What are the key properties of lithium;1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;2-(5-bromo-3-pyridinyl)acetic acid;methyl 2-(5-bromo-3-pyridinyl)acetate;methyl 2-[5-(3-methylphenyl)-3-pyridinyl]acetate;(3-methylphenyl)boronic acid;2-[5-(3-methylphenyl)-3-pyridinyl]acetic acid;bis(N-methyl-1-[4-[6-[[2-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide);thionyl dichloride;hydroxide;hydrochloride?

lithium;1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;2-(5-bromo-3-pyridinyl)acetic acid;methyl 2-(5-bromo-3-pyridinyl)acetate;methyl 2-[5-(3-methylphenyl)-3-pyridinyl]acetate;(3-methylphenyl)boronic acid;2-[5-(3-methylphenyl)-3-pyridinyl]acetic acid;bis(N-methyl-1-[4-[6-[[2-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide);thionyl dichloride;hydroxide;hydrochloride has a molecular weight of 2614.37 g/mol, XLogP of 13.67, 39 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;2-(5-bromo-3-pyridinyl)acetic acid;methyl 2-(5-bromo-3-pyridinyl)acetate;methyl 2-[5-(3-methylphenyl)-3-pyridinyl]acetate;(3-methylphenyl)boronic acid;2-[5-(3-methylphenyl)-3-pyridinyl]acetic acid;bis(N-methyl-1-[4-[6-[[2-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide);thionyl dichloride;hydroxide;hydrochloride is sourced from PubChem (CID 159226308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).