N-(1,3-benzodioxol-5-yl)-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide

C15H16N4O4 — CID 91906318

IUPACN-(1,3-benzodioxol-5-yl)-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
SMILESO=C(Cn1nc2n(c1=O)CCCC2)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N4O4/c20-14(16-10-4-5-11-12(7-10)23-9-22-11)8-19-15(21)18-6-2-1-3-13(18)17-19/h4-5,7H,1-3,6,8-9H2,(H,16,20)
InChIKeyPODATDXJTRVHES-UHFFFAOYSA-N
MW316.32 g/mol
LogP0.75
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide

N-(1,3-benzodioxol-5-yl)-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide (PubChem CID 91906318) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
PubChem CID91906318
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
SMILESO=C(Cn1nc2n(c1=O)CCCC2)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N4O4/c20-14(16-10-4-5-11-12(7-10)23-9-22-11)8-19-15(21)18-6-2-1-3-13(18)17-19/h4-5,7H,1-3,6,8-9H2,(H,16,20)
InChIKeyPODATDXJTRVHES-UHFFFAOYSA-N
XLogP0.75
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-N,N-diethyl-4-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]benzamide
CID 55673151
N-ethyl-2-[4-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]phenyl]-N-phenylacetamide
CID 55890771
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 55561532
N-(4-methyl-1,2-oxazol-3-yl)-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 146134718
N-(1,3-benzodioxol-5-yl)-2-[3-(4-chlorophenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide
CID 53073396
N-(2-chloro-4,6-dimethylphenyl)-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 71879649
N-[2-(dimethylamino)-1-phenylethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 86925602
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540
4-methyl-3-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]-N-phenylbenzamide
CID 78887484
2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-prop-2-ynylacetamide
CID 79501630
N-benzhydryl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 17420439

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide (CID 91906318) is N-(1,3-benzodioxol-5-yl)-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide is O=C(Cn1nc2n(c1=O)CCCC2)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide?
The InChIKey is PODATDXJTRVHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4/c20-14(16-10-4-5-11-12(7-10)23-9-22-11)8-19-15(21)18-6-2-1-3-13(18)17-19/h4-5,7H,1-3,6,8-9H2,(H,16,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide?
N-(1,3-benzodioxol-5-yl)-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide has a molecular weight of 316.32 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide is sourced from PubChem (CID 91906318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).