lithium;4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoic acid;15-bromo-14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoate;methyl 5-bromo-2-hydroxy-4-methylbenzoate;methyl 2-hydroxy-4-methylbenzoate;14-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid;hydroxide;hydrate

C118H129BBr4LiN27O21 — CID 162115931

About lithium;4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoic acid;15-bromo-14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoate;methyl 5-bromo-2-hydroxy-4-methylbenzoate;methyl 2-hydroxy-4-methylbenzoate;14-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid;hydroxide;hydrate

lithium;4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoic acid;15-bromo-14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoate;methyl 5-bromo-2-hydroxy-4-methylbenzoate;methyl 2-hydroxy-4-methylbenzoate;14-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid;hydroxide;hydrate (PubChem CID 162115931) has the molecular formula C118H129BBr4LiN27O21 and a molecular weight of 2598.87 g/mol. Its IUPAC name is lithium;4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoic acid;15-bromo-14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoate;methyl 5-bromo-2-hydroxy-4-methylbenzoate;methyl 2-hydroxy-4-methylbenzoate;14-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoic acid;15-bromo-14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoate;methyl 5-bromo-2-hydroxy-4-methylbenzoate;methyl 2-hydroxy-4-methylbenzoate;14-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid;hydroxide;hydrate
• PubChem CID: 162115931
• Molecular Formula: C118H129BBr4LiN27O21
• Molecular Weight: 2598.87 g/mol
• Exact Mass: 2593.68
• IUPAC Name: lithium;4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoic acid;15-bromo-14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoate;methyl 5-bromo-2-hydroxy-4-methylbenzoate;methyl 2-hydroxy-4-methylbenzoate;14-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid;hydroxide;hydrate
• SMILES: COC(=O)c1cc(Br)c(C)cc1O.COC(=O)c1cc(Br)c(C)cc1OCCCCn1cnnc1-c1cccc(N)n1.COC(=O)c1ccc(C)cc1O.Cc1cc(OCCCCn2cnnc2-c2cccc(N)n2)c(C(=O)O)cc1Br.Cc1cc2c(cc1Br)C(=O)Nc1cccc(n1)-c1nncn1CCCCO2.Cc1ccc(-c2cc3c(cc2C)OCCCCn2cnnc2-c2cccc(n2)NC3=O)cn1.Cc1ccc(B(O)O)cn1.Nc1cccc(-c2nncn2CCCCO)n1.O.[Li+].[OH-]
• InChI: InChI=1S/C25H24N6O2.C20H22BrN5O3.C19H20BrN5O3.C19H18BrN5O2.C11H15N5O.C9H9BrO3.C9H10O3.C6H8BNO2.Li.2H2O/c1-16-12-22-20(13-19(16)18-9-8-17(2)26-14-18)25(32)29-23-7-5-6-21(28-23)24-30-27-15-31(24)10-3-4-11-33-22;1-13-10-17(14(11-15(13)21)20(27)28-2)29-9-4-3-8-26-12-23-25-19(26)16-6-5-7-18(22)24-16;1-12-9-16(13(19(26)27)10-14(12)20)28-8-3-2-7-25-11-22-24-18(25)15-5-4-6-17(21)23-15;1-12-9-16-13(10-14(12)20)19(26)23-17-6-4-5-15(22-17)18-24-21-11-25(18)7-2-3-8-27-16;12-10-5-3-4-9(14-10)11-15-13-8-16(11)6-1-2-7-17;1-5-3-8(11)6(4-7(5)10)9(12)13-2;1-6-3-4-7(8(10)5-6)9(11)12-2;1-5-2-3-6(4-8-5)7(9)10;;;/h5-9,12-15H,3-4,10-11H2,1-2H3,(H,28,29,32);5-7,10-12H,3-4,8-9H2,1-2H3,(H2,22,24);4-6,9-11H,2-3,7-8H2,1H3,(H2,21,23)(H,26,27);4-6,9-11H,2-3,7-8H2,1H3,(H,22,23,26);3-5,8,17H,1-2,6-7H2,(H2,12,14);3-4,11H,1-2H3;3-5,10H,1-2H3;2-4,9-10H,1H3;;2*1H2/q;;;;;;;;+1;;/p-1
• InChIKey: RJMPMTSIZYSEPQ-UHFFFAOYSA-M
• XLogP: 14.97
• TPSA: 695.81 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 44
• Rotatable Bonds: 25
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2598.87
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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;4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoic acid;15-bromo-14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoate;methyl 5-bromo-2-hydroxy-4-methylbenzoate;methyl 2-hydroxy-4-methylbenzoate;14-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid;hydroxide;hydrate?

The IUPAC name of lithium;4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoic acid;15-bromo-14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoate;methyl 5-bromo-2-hydroxy-4-methylbenzoate;methyl 2-hydroxy-4-methylbenzoate;14-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid;hydroxide;hydrate (CID 162115931) is lithium;4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoic acid;15-bromo-14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoate;methyl 5-bromo-2-hydroxy-4-methylbenzoate;methyl 2-hydroxy-4-methylbenzoate;14-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid;hydroxide;hydrate.

What is the SMILES notation for lithium;4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoic acid;15-bromo-14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoate;methyl 5-bromo-2-hydroxy-4-methylbenzoate;methyl 2-hydroxy-4-methylbenzoate;14-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid;hydroxide;hydrate?

The canonical SMILES for lithium;4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoic acid;15-bromo-14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoate;methyl 5-bromo-2-hydroxy-4-methylbenzoate;methyl 2-hydroxy-4-methylbenzoate;14-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid;hydroxide;hydrate is COC(=O)c1cc(Br)c(C)cc1O.COC(=O)c1cc(Br)c(C)cc1OCCCCn1cnnc1-c1cccc(N)n1.COC(=O)c1ccc(C)cc1O.Cc1cc(OCCCCn2cnnc2-c2cccc(N)n2)c(C(=O)O)cc1Br.Cc1cc2c(cc1Br)C(=O)Nc1cccc(n1)-c1nncn1CCCCO2.Cc1ccc(-c2cc3c(cc2C)OCCCCn2cnnc2-c2cccc(n2)NC3=O)cn1.Cc1ccc(B(O)O)cn1.Nc1cccc(-c2nncn2CCCCO)n1.O.[Li+].[OH-].

What is the InChIKey of lithium;4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoic acid;15-bromo-14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoate;methyl 5-bromo-2-hydroxy-4-methylbenzoate;methyl 2-hydroxy-4-methylbenzoate;14-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid;hydroxide;hydrate?

The InChIKey is RJMPMTSIZYSEPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H24N6O2.C20H22BrN5O3.C19H20BrN5O3.C19H18BrN5O2.C11H15N5O.C9H9BrO3.C9H10O3.C6H8BNO2.Li.2H2O/c1-16-12-22-20(13-19(16)18-9-8-17(2)26-14-18)25(32)29-23-7-5-6-21(28-23)24-30-27-15-31(24)10-3-4-11-33-22;1-13-10-17(14(11-15(13)21)20(27)28-2)29-9-4-3-8-26-12-23-25-19(26)16-6-5-7-18(22)24-16;1-12-9-16(13(19(26)27)10-14(12)20)28-8-3-2-7-25-11-22-24-18(25)15-5-4-6-17(21)23-15;1-12-9-16-13(10-14(12)20)19(26)23-17-6-4-5-15(22-17)18-24-21-11-25(18)7-2-3-8-27-16;12-10-5-3-4-9(14-10)11-15-13-8-16(11)6-1-2-7-17;1-5-3-8(11)6(4-7(5)10)9(12)13-2;1-6-3-4-7(8(10)5-6)9(11)12-2;1-5-2-3-6(4-8-5)7(9)10;;;/h5-9,12-15H,3-4,10-11H2,1-2H3,(H,28,29,32);5-7,10-12H,3-4,8-9H2,1-2H3,(H2,22,24);4-6,9-11H,2-3,7-8H2,1H3,(H2,21,23)(H,26,27);4-6,9-11H,2-3,7-8H2,1H3,(H,22,23,26);3-5,8,17H,1-2,6-7H2,(H2,12,14);3-4,11H,1-2H3;3-5,10H,1-2H3;2-4,9-10H,1H3;;2*1H2/q;;;;;;;;+1;;/p-1.

What are the key properties of lithium;4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoic acid;15-bromo-14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoate;methyl 5-bromo-2-hydroxy-4-methylbenzoate;methyl 2-hydroxy-4-methylbenzoate;14-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid;hydroxide;hydrate?

lithium;4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoic acid;15-bromo-14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoate;methyl 5-bromo-2-hydroxy-4-methylbenzoate;methyl 2-hydroxy-4-methylbenzoate;14-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid;hydroxide;hydrate has a molecular weight of 2598.87 g/mol, XLogP of 14.97, 25 rotatable bonds, 11 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoic acid;15-bromo-14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-methylbenzoate;methyl 5-bromo-2-hydroxy-4-methylbenzoate;methyl 2-hydroxy-4-methylbenzoate;14-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid;hydroxide;hydrate is sourced from PubChem (CID 162115931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).