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]-4-bromobenzoic acid;14-bromo-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;methane;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromobenzoate;methyl 4-bromo-2-hydroxybenzoate;18-oxo-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-octaene-14-carbonitrile;hydroxide;hydrate

C95H103Br4LiN26O16 — CID 157270182

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]-4-bromobenzoic acid;14-bromo-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;methane;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromobenzoate;methyl 4-bromo-2-hydroxybenzoate;18-oxo-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-octaene-14-carbonitrile;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]-4-bromobenzoic acid;14-bromo-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;methane;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromobenzoate;methyl 4-bromo-2-hydroxybenzoate;18-oxo-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-octaene-14-carbonitrile;hydroxide;hydrate (PubChem CID 157270182) has the molecular formula C95H103Br4LiN26O16 and a molecular weight of 2191.59 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]-4-bromobenzoic acid;14-bromo-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;methane;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromobenzoate;methyl 4-bromo-2-hydroxybenzoate;18-oxo-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-octaene-14-carbonitrile;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]-4-bromobenzoic acid;14-bromo-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;methane;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromobenzoate;methyl 4-bromo-2-hydroxybenzoate;18-oxo-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-octaene-14-carbonitrile;hydroxide;hydrate
• PubChem CID: 157270182
• Molecular Formula: C95H103Br4LiN26O16
• Molecular Weight: 2191.59 g/mol
• Exact Mass: 2186.49
• 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]-4-bromobenzoic acid;14-bromo-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;methane;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromobenzoate;methyl 4-bromo-2-hydroxybenzoate;18-oxo-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-octaene-14-carbonitrile;hydroxide;hydrate
• SMILES: C.C.COC(=O)c1ccc(Br)cc1O.COC(=O)c1ccc(Br)cc1OCCCCn1cnnc1-c1cccc(N)n1.N#Cc1ccc2c(c1)OCCCCn1cnnc1-c1cccc(n1)NC2=O.Nc1cccc(-c2nncn2CCCCO)n1.Nc1cccc(-c2nncn2CCCCOc2cc(Br)ccc2C(=O)O)n1.O.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2cc(Br)ccc21.[Li+].[OH-]
• InChI: InChI=1S/C19H20BrN5O3.C19H16N6O2.C18H18BrN5O3.C18H16BrN5O2.C11H15N5O.C8H7BrO3.2CH4.Li.2H2O/c1-27-19(26)14-8-7-13(20)11-16(14)28-10-3-2-9-25-12-22-24-18(25)15-5-4-6-17(21)23-15;20-11-13-6-7-14-16(10-13)27-9-2-1-8-25-12-21-24-18(25)15-4-3-5-17(22-15)23-19(14)26;19-12-6-7-13(18(25)26)15(10-12)27-9-2-1-8-24-11-21-23-17(24)14-4-3-5-16(20)22-14;19-12-6-7-13-15(10-12)26-9-2-1-8-24-11-20-23-17(24)14-4-3-5-16(21-14)22-18(13)25;12-10-5-3-4-9(14-10)11-15-13-8-16(11)6-1-2-7-17;1-12-8(11)6-3-2-5(9)4-7(6)10;;;;;/h4-8,11-12H,2-3,9-10H2,1H3,(H2,21,23);3-7,10,12H,1-2,8-9H2,(H,22,23,26);3-7,10-11H,1-2,8-9H2,(H2,20,22)(H,25,26);3-7,10-11H,1-2,8-9H2,(H,21,22,25);3-5,8,17H,1-2,6-7H2,(H2,12,14);2-4,10H,1H3;2*1H4;;2*1H2/q;;;;;;;;+1;;/p-1
• InChIKey: YSZISHJFZQYPFQ-UHFFFAOYSA-M
• XLogP: 12.65
• TPSA: 606.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 22
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2191.59
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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]-4-bromobenzoic acid;14-bromo-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;methane;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromobenzoate;methyl 4-bromo-2-hydroxybenzoate;18-oxo-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-octaene-14-carbonitrile;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]-4-bromobenzoic acid;14-bromo-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;methane;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromobenzoate;methyl 4-bromo-2-hydroxybenzoate;18-oxo-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-octaene-14-carbonitrile;hydroxide;hydrate (CID 157270182) 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]-4-bromobenzoic acid;14-bromo-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;methane;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromobenzoate;methyl 4-bromo-2-hydroxybenzoate;18-oxo-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-octaene-14-carbonitrile;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]-4-bromobenzoic acid;14-bromo-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;methane;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromobenzoate;methyl 4-bromo-2-hydroxybenzoate;18-oxo-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-octaene-14-carbonitrile;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]-4-bromobenzoic acid;14-bromo-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;methane;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromobenzoate;methyl 4-bromo-2-hydroxybenzoate;18-oxo-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-octaene-14-carbonitrile;hydroxide;hydrate is C.C.COC(=O)c1ccc(Br)cc1O.COC(=O)c1ccc(Br)cc1OCCCCn1cnnc1-c1cccc(N)n1.N#Cc1ccc2c(c1)OCCCCn1cnnc1-c1cccc(n1)NC2=O.Nc1cccc(-c2nncn2CCCCO)n1.Nc1cccc(-c2nncn2CCCCOc2cc(Br)ccc2C(=O)O)n1.O.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2cc(Br)ccc21.[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]-4-bromobenzoic acid;14-bromo-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;methane;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromobenzoate;methyl 4-bromo-2-hydroxybenzoate;18-oxo-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-octaene-14-carbonitrile;hydroxide;hydrate?

The InChIKey is YSZISHJFZQYPFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20BrN5O3.C19H16N6O2.C18H18BrN5O3.C18H16BrN5O2.C11H15N5O.C8H7BrO3.2CH4.Li.2H2O/c1-27-19(26)14-8-7-13(20)11-16(14)28-10-3-2-9-25-12-22-24-18(25)15-5-4-6-17(21)23-15;20-11-13-6-7-14-16(10-13)27-9-2-1-8-25-12-21-24-18(25)15-4-3-5-17(22-15)23-19(14)26;19-12-6-7-13(18(25)26)15(10-12)27-9-2-1-8-24-11-21-23-17(24)14-4-3-5-16(20)22-14;19-12-6-7-13-15(10-12)26-9-2-1-8-24-11-20-23-17(24)14-4-3-5-16(21-14)22-18(13)25;12-10-5-3-4-9(14-10)11-15-13-8-16(11)6-1-2-7-17;1-12-8(11)6-3-2-5(9)4-7(6)10;;;;;/h4-8,11-12H,2-3,9-10H2,1H3,(H2,21,23);3-7,10,12H,1-2,8-9H2,(H,22,23,26);3-7,10-11H,1-2,8-9H2,(H2,20,22)(H,25,26);3-7,10-11H,1-2,8-9H2,(H,21,22,25);3-5,8,17H,1-2,6-7H2,(H2,12,14);2-4,10H,1H3;2*1H4;;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]-4-bromobenzoic acid;14-bromo-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;methane;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromobenzoate;methyl 4-bromo-2-hydroxybenzoate;18-oxo-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-octaene-14-carbonitrile;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]-4-bromobenzoic acid;14-bromo-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;methane;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromobenzoate;methyl 4-bromo-2-hydroxybenzoate;18-oxo-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-octaene-14-carbonitrile;hydroxide;hydrate has a molecular weight of 2191.59 g/mol, XLogP of 12.65, 22 rotatable bonds, 8 hydrogen bond donors, and 38 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]-4-bromobenzoic acid;14-bromo-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;methane;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromobenzoate;methyl 4-bromo-2-hydroxybenzoate;18-oxo-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-octaene-14-carbonitrile;hydroxide;hydrate is sourced from PubChem (CID 157270182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).