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

C18H17BrN4O3 — CID 112799094

IUPAC2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
SMILESCC(NC(=O)Cc1cc2c(cc1Br)OCCO2)c1nnc2ccccn12
InChIInChI=1S/C18H17BrN4O3/c1-11(18-22-21-16-4-2-3-5-23(16)18)20-17(24)9-12-8-14-15(10-13(12)19)26-7-6-25-14/h2-5,8,10-11H,6-7,9H2,1H3,(H,20,24)
InChIKeyPQKIZOYCTVANQY-UHFFFAOYSA-N
MW417.26 g/mol
LogP2.68
Rot. Bonds4

About 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

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 (PubChem CID 112799094) has the molecular formula C18H17BrN4O3 and a molecular weight of 417.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
PubChem CID112799094
Molecular FormulaC18H17BrN4O3
Molecular Weight417.26 g/mol
Exact Mass416.05
IUPAC Name2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
SMILESCC(NC(=O)Cc1cc2c(cc1Br)OCCO2)c1nnc2ccccn12
InChIInChI=1S/C18H17BrN4O3/c1-11(18-22-21-16-4-2-3-5-23(16)18)20-17(24)9-12-8-14-15(10-13(12)19)26-7-6-25-14/h2-5,8,10-11H,6-7,9H2,1H3,(H,20,24)
InChIKeyPQKIZOYCTVANQY-UHFFFAOYSA-N
XLogP2.68
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-bromo-4,5-diethoxyphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 134030779
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
3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 71828148
2-amino-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 43703564
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-(6-methyl-3-pyridinyl)-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 95285831
1-[(2-bromo-5-methoxyphenyl)methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 47066663
3-(3-bromophenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 134030650
2-naphthalen-2-yloxy-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 51247700
4-oxo-4-phenyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 51247765

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(NC(=O)Cc1cc2c(cc1Br)OCCO2)c1nnc2ccccn12.
What is the InChIKey of 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?
The InChIKey is PQKIZOYCTVANQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O3/c1-11(18-22-21-16-4-2-3-5-23(16)18)20-17(24)9-12-8-14-15(10-13(12)19)26-7-6-25-14/h2-5,8,10-11H,6-7,9H2,1H3,(H,20,24).
What are the key properties of 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?
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 has a molecular weight of 417.26 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 112799094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).