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

C17H16N4O4 — CID 86920638

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
SMILESO=C(Cn1nc2ccccn2c1=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N4O4/c22-16(10-21-17(23)20-8-2-1-3-15(20)19-21)18-7-6-12-4-5-13-14(9-12)25-11-24-13/h1-5,8-9H,6-7,10-11H2,(H,18,22)
InChIKeyPBLUCNRWKDQHMF-UHFFFAOYSA-N
MW340.34 g/mol
LogP0.58
Rot. Bonds5

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

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide (PubChem CID 86920638) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
PubChem CID86920638
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
SMILESO=C(Cn1nc2ccccn2c1=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N4O4/c22-16(10-21-17(23)20-8-2-1-3-15(20)19-21)18-7-6-12-4-5-13-14(9-12)25-11-24-13/h1-5,8-9H,6-7,10-11H2,(H,18,22)
InChIKeyPBLUCNRWKDQHMF-UHFFFAOYSA-N
XLogP0.58
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 134019436
N-[2-(1H-imidazol-2-yl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 115649624
3-(1,3-benzodioxol-5-yl)-N-(4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide
CID 155917308
N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 55703024
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-propylsulfanylacetamide
CID 87011212
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
CID 115167361
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide
CID 115158021
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 78849558
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
CID 50785316
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide
CID 18117902
2-(3,4-dichlorophenyl)-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]acetamide
CID 60565783
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 134007097

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide (CID 86920638) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide is O=C(Cn1nc2ccccn2c1=O)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide?
The InChIKey is PBLUCNRWKDQHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c22-16(10-21-17(23)20-8-2-1-3-15(20)19-21)18-7-6-12-4-5-13-14(9-12)25-11-24-13/h1-5,8-9H,6-7,10-11H2,(H,18,22).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide has a molecular weight of 340.34 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide is sourced from PubChem (CID 86920638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).