ethyl 6-chloro-5-iodo-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate

C16H13ClIN3O3 — CID 58208939

IUPACethyl 6-chloro-5-iodo-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
SMILESCCOC(=O)c1c(OCc2ccccc2)c(Cl)c(I)n2ncnc12
InChIInChI=1S/C16H13ClIN3O3/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/h3-7,9H,2,8H2,1H3
InChIKeyYFTRZRIWNVVDFC-UHFFFAOYSA-N
MW457.66 g/mol
LogP3.74
Rot. Bonds5

About ethyl 6-chloro-5-iodo-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate

ethyl 6-chloro-5-iodo-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate (PubChem CID 58208939) has the molecular formula C16H13ClIN3O3 and a molecular weight of 457.66 g/mol. Its IUPAC name is ethyl 6-chloro-5-iodo-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-5-iodo-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
PubChem CID58208939
Molecular FormulaC16H13ClIN3O3
Molecular Weight457.66 g/mol
Exact Mass456.97
IUPAC Nameethyl 6-chloro-5-iodo-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
SMILESCCOC(=O)c1c(OCc2ccccc2)c(Cl)c(I)n2ncnc12
InChIInChI=1S/C16H13ClIN3O3/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/h3-7,9H,2,8H2,1H3
InChIKeyYFTRZRIWNVVDFC-UHFFFAOYSA-N
XLogP3.74
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.66
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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 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
ethane;ethyl 2-chloro-5,6-dimethyl-4-phenylmethoxypyridine-3-carboxylate
CID 169250389
ethyl 2-chloro-6-methyl-5-(2-oxoethyl)-4-phenylmethoxypyridine-3-carboxylate
CID 169250770
2-(6-chloro-5-ethoxycarbonyl-2-methyl-4-phenylmethoxy-3-pyridinyl)acetic acid
CID 169250757
ethyl 2-chloro-5-[(Z)-2-ethoxyethenyl]-6-methyl-4-phenylmethoxypyridine-3-carboxylate
CID 169250461
ethyl 2-chloro-5-ethynyl-6-methyl-4-phenylmethoxypyridine-3-carboxylate
CID 169250843
ethyl 1-amino-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 134464571
ethyl 4-(5-butyl-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-4-oxobutanoate
CID 58208972
ethyl 2-methyl-6-phenylmethoxybenzoate
CID 67461909
3-bromo-4-ethoxycarbonyl-6-oxo-5-phenylmethoxy-1H-pyridine-2-carboxylic acid
CID 69001184

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-5-iodo-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate?
The IUPAC name of ethyl 6-chloro-5-iodo-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate (CID 58208939) is ethyl 6-chloro-5-iodo-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate.
What is the SMILES notation for ethyl 6-chloro-5-iodo-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate?
The canonical SMILES for ethyl 6-chloro-5-iodo-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate is CCOC(=O)c1c(OCc2ccccc2)c(Cl)c(I)n2ncnc12.
What is the InChIKey of ethyl 6-chloro-5-iodo-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate?
The InChIKey is YFTRZRIWNVVDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClIN3O3/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/h3-7,9H,2,8H2,1H3.
What are the key properties of ethyl 6-chloro-5-iodo-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate?
ethyl 6-chloro-5-iodo-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate has a molecular weight of 457.66 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-5-iodo-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate is sourced from PubChem (CID 58208939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).