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

C32H28I2N6O6 — CID 158052131

IUPACethyl 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
SMILESCCOC(=O)c1c(OCc2ccccc2)c(I)c(I)n2ncnc12.CCOC(=O)c1c(OCc2ccccc2)ccn2ncnc12
InChIInChI=1S/C16H13I2N3O3.C16H15N3O3/c1-2-23-16(22)11-13(24-8-10-6-4-3-5-7-10)12(17)14(18)21-15(11)19-9-20-21;1-2-21-16(20)14-13(8-9-19-15(14)17-11-18-19)22-10-12-6-4-3-5-7-12/h3-7,9H,2,8H2,1H3;3-9,11H,2,10H2,1H3
InChIKeyFJPMDPLNOHCDBS-UHFFFAOYSA-N
MW846.42 g/mol
LogP6.18
Rot. Bonds10

About 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

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 (PubChem CID 158052131) has the molecular formula C32H28I2N6O6 and a molecular weight of 846.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID158052131
Molecular FormulaC32H28I2N6O6
Molecular Weight846.42 g/mol
Exact Mass846.02
IUPAC Nameethyl 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
SMILESCCOC(=O)c1c(OCc2ccccc2)c(I)c(I)n2ncnc12.CCOC(=O)c1c(OCc2ccccc2)ccn2ncnc12
InChIInChI=1S/C16H13I2N3O3.C16H15N3O3/c1-2-23-16(22)11-13(24-8-10-6-4-3-5-7-10)12(17)14(18)21-15(11)19-9-20-21;1-2-21-16(20)14-13(8-9-19-15(14)17-11-18-19)22-10-12-6-4-3-5-7-12/h3-7,9H,2,8H2,1H3;3-9,11H,2,10H2,1H3
InChIKeyFJPMDPLNOHCDBS-UHFFFAOYSA-N
XLogP6.18
TPSA131.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.42
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 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 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
propyl 5-butyl-6-chloro-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
CID 163648454
ethyl 8-phenyl-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate
CID 102491621
ethyl 2-methyl-6-phenylmethoxybenzoate
CID 67461909
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
ethyl 4-(5-butyl-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-4-oxobutanoate
CID 58208972
ethyl 3-benzyl-2-methyl-8-phenylmethoxyindolizine-1-carboxylate
CID 10644615
diethyl 8-phenylmethoxy-2-sulfanylindolizine-1,3-dicarboxylate
CID 10739702
ethyl 2-[6-ethoxycarbonyl-2,3,4-tris(phenylmethoxy)phenyl]-3,4,5-tris(phenylmethoxy)benzoate
CID 10396060
ethyl 3-acetyl-2-bromo-6-phenylmethoxybenzoate
CID 91863483
diethyl 3-hydroxy-4-phenylmethoxythiophene-2,5-dicarboxylate
CID 54676787
ethyl 6-acetyl-2-methyl-3-phenylmethoxybenzoate
CID 91864126

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(OCc2ccccc2)c(I)c(I)n2ncnc12.CCOC(=O)c1c(OCc2ccccc2)ccn2ncnc12.
What is the InChIKey of 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?
The InChIKey is FJPMDPLNOHCDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13I2N3O3.C16H15N3O3/c1-2-23-16(22)11-13(24-8-10-6-4-3-5-7-10)12(17)14(18)21-15(11)19-9-20-21;1-2-21-16(20)14-13(8-9-19-15(14)17-11-18-19)22-10-12-6-4-3-5-7-12/h3-7,9H,2,8H2,1H3;3-9,11H,2,10H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 846.42 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158052131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).