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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[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
SMILESCOC(=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
InChIInChI=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
InChIKeyBDTLLIMWZOHRSI-UHFFFAOYSA-N
MW2124.31 g/mol
LogP14.42
Rot. Bonds27
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).
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Sources
- PubChem CID 157317349 — identifiers, structure, computed properties (public domain)
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