2-(2-bromo-4,5-diethoxyphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide

C20H23BrN4O3 — CID 134030779

IUPAC2-(2-bromo-4,5-diethoxyphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
SMILESCCOc1cc(Br)c(CC(=O)NC(C)c2nnc3ccccn23)cc1OCC
InChIInChI=1S/C20H23BrN4O3/c1-4-27-16-10-14(15(21)12-17(16)28-5-2)11-19(26)22-13(3)20-24-23-18-8-6-7-9-25(18)20/h6-10,12-13H,4-5,11H2,1-3H3,(H,22,26)
InChIKeyFWXMFJZBTHFARK-UHFFFAOYSA-N
MW447.33 g/mol
LogP3.71
Rot. Bonds8

About 2-(2-bromo-4,5-diethoxyphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide

2-(2-bromo-4,5-diethoxyphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide (PubChem CID 134030779) has the molecular formula C20H23BrN4O3 and a molecular weight of 447.33 g/mol. Its IUPAC name is 2-(2-bromo-4,5-diethoxyphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4,5-diethoxyphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
PubChem CID134030779
Molecular FormulaC20H23BrN4O3
Molecular Weight447.33 g/mol
Exact Mass446.10
IUPAC Name2-(2-bromo-4,5-diethoxyphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
SMILESCCOc1cc(Br)c(CC(=O)NC(C)c2nnc3ccccn23)cc1OCC
InChIInChI=1S/C20H23BrN4O3/c1-4-27-16-10-14(15(21)12-17(16)28-5-2)11-19(26)22-13(3)20-24-23-18-8-6-7-9-25(18)20/h6-10,12-13H,4-5,11H2,1-3H3,(H,22,26)
InChIKeyFWXMFJZBTHFARK-UHFFFAOYSA-N
XLogP3.71
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 112799094
2-(4-hydroxyphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 78820554
2-(2,5-dichlorophenyl)-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 96548439
2-(6-methyl-3-pyridinyl)-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 95285831
2-amino-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 43703564
2-naphthalen-2-yloxy-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 51247700
(E)-3-(2-ethoxyphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide
CID 51247923
2-(4-methylphenoxy)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 51247774
1-[(2-bromo-5-methoxyphenyl)methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 47066663
4-hydroxy-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pentanamide
CID 79200415
3,3-dimethyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 47013028
2-(2-bromo-4,5-diethoxyphenyl)-N-[phenyl(pyridin-4-yl)methyl]acetamide
CID 60599214

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,5-diethoxyphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide?
The IUPAC name of 2-(2-bromo-4,5-diethoxyphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide (CID 134030779) is 2-(2-bromo-4,5-diethoxyphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-(2-bromo-4,5-diethoxyphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide?
The canonical SMILES for 2-(2-bromo-4,5-diethoxyphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide is CCOc1cc(Br)c(CC(=O)NC(C)c2nnc3ccccn23)cc1OCC.
What is the InChIKey of 2-(2-bromo-4,5-diethoxyphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide?
The InChIKey is FWXMFJZBTHFARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O3/c1-4-27-16-10-14(15(21)12-17(16)28-5-2)11-19(26)22-13(3)20-24-23-18-8-6-7-9-25(18)20/h6-10,12-13H,4-5,11H2,1-3H3,(H,22,26).
What are the key properties of 2-(2-bromo-4,5-diethoxyphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide?
2-(2-bromo-4,5-diethoxyphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide has a molecular weight of 447.33 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,5-diethoxyphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide is sourced from PubChem (CID 134030779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).