ethyl 5,6-bis(ethenyl)-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;ethyl 5,6-diethyl-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate

C33H36N6O6 — CID 161175078

IUPACethyl 5,6-bis(ethenyl)-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;ethyl 5,6-diethyl-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
SMILESC=Cc1c(OCc2ccccc2)c(C(=O)OCC)c2ncnn2c1C=C.CCOC(=O)c1c(=O)c(CC)c(CC)n2[nH]cnc12
InChIInChI=1S/C20H19N3O3.C13H17N3O3/c1-4-15-16(5-2)23-19(21-13-22-23)17(20(24)25-6-3)18(15)26-12-14-10-8-7-9-11-14;1-4-8-9(5-2)16-12(14-7-15-16)10(11(8)17)13(18)19-6-3/h4-5,7-11,13H,1-2,6,12H2,3H3;7H,4-6H2,1-3H3,(H,14,15)
InChIKeyHQVWKGHUXKWYHT-UHFFFAOYSA-N
MW612.69 g/mol
LogP5.10
Rot. Bonds11

About ethyl 5,6-bis(ethenyl)-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;ethyl 5,6-diethyl-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate

ethyl 5,6-bis(ethenyl)-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;ethyl 5,6-diethyl-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate (PubChem CID 161175078) has the molecular formula C33H36N6O6 and a molecular weight of 612.69 g/mol. Its IUPAC name is ethyl 5,6-bis(ethenyl)-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;ethyl 5,6-diethyl-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate.

Molecular Properties

Compound Nameethyl 5,6-bis(ethenyl)-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;ethyl 5,6-diethyl-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
PubChem CID161175078
Molecular FormulaC33H36N6O6
Molecular Weight612.69 g/mol
Exact Mass612.27
IUPAC Nameethyl 5,6-bis(ethenyl)-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;ethyl 5,6-diethyl-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
SMILESC=Cc1c(OCc2ccccc2)c(C(=O)OCC)c2ncnn2c1C=C.CCOC(=O)c1c(=O)c(CC)c(CC)n2[nH]cnc12
InChIInChI=1S/C20H19N3O3.C13H17N3O3/c1-4-15-16(5-2)23-19(21-13-22-23)17(20(24)25-6-3)18(15)26-12-14-10-8-7-9-11-14;1-4-8-9(5-2)16-12(14-7-15-16)10(11(8)17)13(18)19-6-3/h4-5,7-11,13H,1-2,6,12H2,3H3;7H,4-6H2,1-3H3,(H,14,15)
InChIKeyHQVWKGHUXKWYHT-UHFFFAOYSA-N
XLogP5.10
TPSA142.18 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.69
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 5,6-bis(ethenyl)-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;ethyl 5,6-diethyl-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate with MolForge

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Related Compounds

ethyl 6-chloro-5-iodo-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
CID 58208939
ethyl 5,6-diiodo-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;ethyl 7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
CID 158052131
propyl 5-butyl-6-chloro-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
CID 163648454
ethyl 2-chloro-5-[(Z)-2-ethoxyethenyl]-6-methyl-4-phenylmethoxypyridine-3-carboxylate
CID 169250461
3-bromo-4-ethoxycarbonyl-6-oxo-5-phenylmethoxy-1H-pyridine-2-carboxylic acid
CID 69001184
2-(6-chloro-5-ethoxycarbonyl-2-methyl-4-phenylmethoxy-3-pyridinyl)acetic acid
CID 169250757
ethyl 4-ethyl-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate
CID 138512675
diethyl 4-oxo-3-phenylmethoxy-1H-pyridine-2,5-dicarboxylate
CID 129086322
ethyl 2-chloro-6-methyl-5-(2-oxoethyl)-4-phenylmethoxypyridine-3-carboxylate
CID 169250770
ethane;ethyl 2-chloro-5,6-dimethyl-4-phenylmethoxypyridine-3-carboxylate
CID 169250389
6-chloro-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylic acid
CID 159161134
ethyl 1-amino-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 134464571

Frequently Asked Questions

What is the IUPAC name of ethyl 5,6-bis(ethenyl)-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;ethyl 5,6-diethyl-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate?
The IUPAC name of ethyl 5,6-bis(ethenyl)-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;ethyl 5,6-diethyl-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate (CID 161175078) is ethyl 5,6-bis(ethenyl)-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;ethyl 5,6-diethyl-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate.
What is the SMILES notation for ethyl 5,6-bis(ethenyl)-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;ethyl 5,6-diethyl-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate?
The canonical SMILES for ethyl 5,6-bis(ethenyl)-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;ethyl 5,6-diethyl-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate is C=Cc1c(OCc2ccccc2)c(C(=O)OCC)c2ncnn2c1C=C.CCOC(=O)c1c(=O)c(CC)c(CC)n2[nH]cnc12.
What is the InChIKey of ethyl 5,6-bis(ethenyl)-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;ethyl 5,6-diethyl-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate?
The InChIKey is HQVWKGHUXKWYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3.C13H17N3O3/c1-4-15-16(5-2)23-19(21-13-22-23)17(20(24)25-6-3)18(15)26-12-14-10-8-7-9-11-14;1-4-8-9(5-2)16-12(14-7-15-16)10(11(8)17)13(18)19-6-3/h4-5,7-11,13H,1-2,6,12H2,3H3;7H,4-6H2,1-3H3,(H,14,15).
What are the key properties of ethyl 5,6-bis(ethenyl)-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;ethyl 5,6-diethyl-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate?
ethyl 5,6-bis(ethenyl)-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;ethyl 5,6-diethyl-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate has a molecular weight of 612.69 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,6-bis(ethenyl)-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;ethyl 5,6-diethyl-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate is sourced from PubChem (CID 161175078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).