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-bromo-5-methoxybenzoic acid;14-bromo-15-methoxy-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromo-5-methoxybenzoate;methyl 4-bromo-2,5-dihydroxybenzoate;methyl 4-bromo-2-hydroxy-5-methoxybenzoate

C86H91Br5N20O20 — CID 157317349

About 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-bromo-5-methoxybenzoic acid;14-bromo-15-methoxy-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromo-5-methoxybenzoate;methyl 4-bromo-2,5-dihydroxybenzoate;methyl 4-bromo-2-hydroxy-5-methoxybenzoate

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-bromo-5-methoxybenzoic acid;14-bromo-15-methoxy-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromo-5-methoxybenzoate;methyl 4-bromo-2,5-dihydroxybenzoate;methyl 4-bromo-2-hydroxy-5-methoxybenzoate (PubChem CID 157317349) has the molecular formula C86H91Br5N20O20 and a molecular weight of 2124.31 g/mol. Its IUPAC name is 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-bromo-5-methoxybenzoic acid;14-bromo-15-methoxy-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromo-5-methoxybenzoate;methyl 4-bromo-2,5-dihydroxybenzoate;methyl 4-bromo-2-hydroxy-5-methoxybenzoate.

Molecular Properties

• Compound Name: 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-bromo-5-methoxybenzoic acid;14-bromo-15-methoxy-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromo-5-methoxybenzoate;methyl 4-bromo-2,5-dihydroxybenzoate;methyl 4-bromo-2-hydroxy-5-methoxybenzoate
• PubChem CID: 157317349
• Molecular Formula: C86H91Br5N20O20
• Molecular Weight: 2124.31 g/mol
• Exact Mass: 2118.26
• IUPAC Name: 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-bromo-5-methoxybenzoic acid;14-bromo-15-methoxy-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromo-5-methoxybenzoate;methyl 4-bromo-2,5-dihydroxybenzoate;methyl 4-bromo-2-hydroxy-5-methoxybenzoate
• SMILES: COC(=O)c1cc(O)c(Br)cc1O.COC(=O)c1cc(OC)c(Br)cc1O.COC(=O)c1cc(OC)c(Br)cc1OCCCCn1cnnc1-c1cccc(N)n1.COc1cc(C(=O)O)c(OCCCCn2cnnc2-c2cccc(N)n2)cc1Br.COc1cc2c(cc1Br)OCCCCn1cnnc1-c1cccc(n1)NC2=O.Nc1cccc(-c2nncn2CCCCO)n1
• InChI: InChI=1S/C20H22BrN5O4.C19H20BrN5O4.C19H18BrN5O3.C11H15N5O.C9H9BrO4.C8H7BrO4/c1-28-17-10-13(20(27)29-2)16(11-14(17)21)30-9-4-3-8-26-12-23-25-19(26)15-6-5-7-18(22)24-15;1-28-16-9-12(19(26)27)15(10-13(16)20)29-8-3-2-7-25-11-22-24-18(25)14-5-4-6-17(21)23-14;1-27-16-9-12-15(10-13(16)20)28-8-3-2-7-25-11-21-24-18(25)14-5-4-6-17(22-14)23-19(12)26;12-10-5-3-4-9(14-10)11-15-13-8-16(11)6-1-2-7-17;1-13-8-3-5(9(12)14-2)7(11)4-6(8)10;1-13-8(12)4-2-7(11)5(9)3-6(4)10/h5-7,10-12H,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;2-3,10-11H,1H3
• InChIKey: BDTLLIMWZOHRSI-UHFFFAOYSA-N
• XLogP: 14.42
• TPSA: 543.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 38
• Rotatable Bonds: 27
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2124.31
LogP ≤ 5	14.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-bromo-5-methoxybenzoic acid;14-bromo-15-methoxy-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromo-5-methoxybenzoate;methyl 4-bromo-2,5-dihydroxybenzoate;methyl 4-bromo-2-hydroxy-5-methoxybenzoate?

The IUPAC name of 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-bromo-5-methoxybenzoic acid;14-bromo-15-methoxy-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromo-5-methoxybenzoate;methyl 4-bromo-2,5-dihydroxybenzoate;methyl 4-bromo-2-hydroxy-5-methoxybenzoate (CID 157317349) is 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-bromo-5-methoxybenzoic acid;14-bromo-15-methoxy-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromo-5-methoxybenzoate;methyl 4-bromo-2,5-dihydroxybenzoate;methyl 4-bromo-2-hydroxy-5-methoxybenzoate.

What is the SMILES notation for 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-bromo-5-methoxybenzoic acid;14-bromo-15-methoxy-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromo-5-methoxybenzoate;methyl 4-bromo-2,5-dihydroxybenzoate;methyl 4-bromo-2-hydroxy-5-methoxybenzoate?

The canonical SMILES for 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-bromo-5-methoxybenzoic acid;14-bromo-15-methoxy-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromo-5-methoxybenzoate;methyl 4-bromo-2,5-dihydroxybenzoate;methyl 4-bromo-2-hydroxy-5-methoxybenzoate is COC(=O)c1cc(O)c(Br)cc1O.COC(=O)c1cc(OC)c(Br)cc1O.COC(=O)c1cc(OC)c(Br)cc1OCCCCn1cnnc1-c1cccc(N)n1.COc1cc(C(=O)O)c(OCCCCn2cnnc2-c2cccc(N)n2)cc1Br.COc1cc2c(cc1Br)OCCCCn1cnnc1-c1cccc(n1)NC2=O.Nc1cccc(-c2nncn2CCCCO)n1.

What is the InChIKey of 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-bromo-5-methoxybenzoic acid;14-bromo-15-methoxy-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromo-5-methoxybenzoate;methyl 4-bromo-2,5-dihydroxybenzoate;methyl 4-bromo-2-hydroxy-5-methoxybenzoate?

The InChIKey is BDTLLIMWZOHRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O4.C19H20BrN5O4.C19H18BrN5O3.C11H15N5O.C9H9BrO4.C8H7BrO4/c1-28-17-10-13(20(27)29-2)16(11-14(17)21)30-9-4-3-8-26-12-23-25-19(26)15-6-5-7-18(22)24-15;1-28-16-9-12(19(26)27)15(10-13(16)20)29-8-3-2-7-25-11-22-24-18(25)14-5-4-6-17(21)23-14;1-27-16-9-12-15(10-13(16)20)28-8-3-2-7-25-11-21-24-18(25)14-5-4-6-17(22-14)23-19(12)26;12-10-5-3-4-9(14-10)11-15-13-8-16(11)6-1-2-7-17;1-13-8-3-5(9(12)14-2)7(11)4-6(8)10;1-13-8(12)4-2-7(11)5(9)3-6(4)10/h5-7,10-12H,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;2-3,10-11H,1H3.

What are the key properties of 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-bromo-5-methoxybenzoic acid;14-bromo-15-methoxy-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromo-5-methoxybenzoate;methyl 4-bromo-2,5-dihydroxybenzoate;methyl 4-bromo-2-hydroxy-5-methoxybenzoate?

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-bromo-5-methoxybenzoic acid;14-bromo-15-methoxy-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromo-5-methoxybenzoate;methyl 4-bromo-2,5-dihydroxybenzoate;methyl 4-bromo-2-hydroxy-5-methoxybenzoate has a molecular weight of 2124.31 g/mol, XLogP of 14.42, 27 rotatable bonds, 9 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 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-bromo-5-methoxybenzoic acid;14-bromo-15-methoxy-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4-bromo-5-methoxybenzoate;methyl 4-bromo-2,5-dihydroxybenzoate;methyl 4-bromo-2-hydroxy-5-methoxybenzoate is sourced from PubChem (CID 157317349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).