Azane;ethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;ethyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methanol
C45H54BrN19O9 — CID 158568738
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACazane;ethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;ethyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methanol
SMILESCCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C(=O)OCC)n2n1.CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C(N)=O)n2n1.CCNC(=O)Nc1nc2cc(Br)cc(C(=O)OCC)n2n1.CO.N
InChIInChI=1S/C17H18N6O3.C15H15N7O2.C12H14BrN5O3.CH4O.H3N/c1-3-19-17(25)21-16-20-14-9-12(11-6-5-7-18-10-11)8-13(23(14)22-16)15(24)26-4-2;1-2-18-15(24)20-14-19-12-7-10(9-4-3-5-17-8-9)6-11(13(16)23)22(12)21-14;1-3-14-12(20)16-11-15-9-6-7(13)5-8(18(9)17-11)10(19)21-4-2;1-2;/h5-10H,3-4H2,1-2H3,(H2,19,21,22,25);3-8H,2H2,1H3,(H2,16,23)(H2,18,20,21,24);5-6H,3-4H2,1-2H3,(H2,14,16,17,20);2H,1H3;1H3
InChIKeyFTPYMTLORCHZRV-UHFFFAOYSA-N
MW1084.95 g/mol
LogP4.72
Rot. Bonds13
About Azane;ethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;ethyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methanol
Azane;ethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;ethyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methanol (PubChem CID 158568738) has the molecular formula C45H54BrN19O9 and a molecular weight of 1084.95 g/mol. Its IUPAC name is azane;ethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;ethyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methanol.
Molecular Properties
| Compound Name | Azane;ethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;ethyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methanol |
|---|---|
| PubChem CID | 158568738 |
| Molecular Formula | C45H54BrN19O9 |
| Molecular Weight | 1084.95 g/mol |
| Exact Mass | 1083.35 |
| IUPAC Name | azane;ethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;ethyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methanol |
| SMILES | CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C(=O)OCC)n2n1.CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C(N)=O)n2n1.CCNC(=O)Nc1nc2cc(Br)cc(C(=O)OCC)n2n1.CO.N |
| InChI | InChI=1S/C17H18N6O3.C15H15N7O2.C12H14BrN5O3.CH4O.H3N/c1-3-19-17(25)21-16-20-14-9-12(11-6-5-7-18-10-11)8-13(23(14)22-16)15(24)26-4-2;1-2-18-15(24)20-14-19-12-7-10(9-4-3-5-17-8-9)6-11(13(16)23)22(12)21-14;1-3-14-12(20)16-11-15-9-6-7(13)5-8(18(9)17-11)10(19)21-4-2;1-2;/h5-10H,3-4H2,1-2H3,(H2,19,21,22,25);3-8H,2H2,1H3,(H2,16,23)(H2,18,20,21,24);5-6H,3-4H2,1-2H3,(H2,14,16,17,20);2H,1H3;1H3 |
| InChIKey | FTPYMTLORCHZRV-UHFFFAOYSA-N |
| XLogP | 4.72 |
| TPSA | 390.66 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 74 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1084.95 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 21 |
Frequently Asked Questions
What is the IUPAC name of Azane;ethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;ethyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methanol?
The IUPAC name of Azane;ethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;ethyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methanol (CID 158568738) is azane;ethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;ethyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methanol.
What is the SMILES notation for Azane;ethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;ethyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methanol?
The canonical SMILES for Azane;ethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;ethyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methanol is CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C(=O)OCC)n2n1.CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C(N)=O)n2n1.CCNC(=O)Nc1nc2cc(Br)cc(C(=O)OCC)n2n1.CO.N.
What is the InChIKey of Azane;ethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;ethyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methanol?
The InChIKey is FTPYMTLORCHZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3.C15H15N7O2.C12H14BrN5O3.CH4O.H3N/c1-3-19-17(25)21-16-20-14-9-12(11-6-5-7-18-10-11)8-13(23(14)22-16)15(24)26-4-2;1-2-18-15(24)20-14-19-12-7-10(9-4-3-5-17-8-9)6-11(13(16)23)22(12)21-14;1-3-14-12(20)16-11-15-9-6-7(13)5-8(18(9)17-11)10(19)21-4-2;1-2;/h5-10H,3-4H2,1-2H3,(H2,19,21,22,25);3-8H,2H2,1H3,(H2,16,23)(H2,18,20,21,24);5-6H,3-4H2,1-2H3,(H2,14,16,17,20);2H,1H3;1H3.
What are the key properties of Azane;ethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;ethyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methanol?
Azane;ethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;ethyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methanol has a molecular weight of 1084.95 g/mol, XLogP of 4.72, 13 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for Azane;ethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide;ethyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methanol is sourced from PubChem (CID 158568738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158568738 — identifiers, structure, computed properties (public domain)
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