2-[4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-N-cyclobutylacetamide

C17H20N4O5 — CID 70711117

IUPAC2-[4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-N-cyclobutylacetamide
SMILESCOCc1nn(CC(=O)NC2CCC2)c(=O)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C17H20N4O5/c1-24-9-15-19-20(8-16(22)18-11-3-2-4-11)17(23)21(15)12-5-6-13-14(7-12)26-10-25-13/h5-7,11H,2-4,8-10H2,1H3,(H,18,22)
InChIKeyJQJOFHXVWCHWAX-UHFFFAOYSA-N
MW360.37 g/mol
LogP0.58
Rot. Bonds6

About 2-[4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-N-cyclobutylacetamide

2-[4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-N-cyclobutylacetamide (PubChem CID 70711117) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-N-cyclobutylacetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-N-cyclobutylacetamide
PubChem CID70711117
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-N-cyclobutylacetamide
SMILESCOCc1nn(CC(=O)NC2CCC2)c(=O)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C17H20N4O5/c1-24-9-15-19-20(8-16(22)18-11-3-2-4-11)17(23)21(15)12-5-6-13-14(7-12)26-10-25-13/h5-7,11H,2-4,8-10H2,1H3,(H,18,22)
InChIKeyJQJOFHXVWCHWAX-UHFFFAOYSA-N
XLogP0.58
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(1,3-benzodioxol-5-yl)-3-butyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-hydroxypropyl)acetamide
CID 70721748
4-(1,3-benzodioxol-5-yl)-3-(chloromethyl)-5-(methoxymethyl)-1,2,4-triazole
CID 83968048
2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-cyclooctylacetamide
CID 40931197
4-(1,3-benzodioxol-5-yl)-2-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one
CID 70736527
N-cyclohexyl-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 51363548
3-(1,3-benzodioxol-5-yl)-N-[4-[4-[2-(cyclopropylamino)-2-oxoethyl]-5-oxotetrazol-1-yl]phenyl]prop-2-enamide
CID 71960653
N-cyclopentyl-2-[5-(4-methoxyphenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 53156634
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexylacetamide
CID 17405781
[2-(cyclohexylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2370567
2-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]-N-cyclopropylacetamide
CID 16668006
2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-cycloheptylacetamide
CID 51260808
N-cyclopentyl-2-(4-oxo-7,8-dihydro-[1,4]dioxino[2,3-g][1,2,3]benzotriazin-3-yl)acetamide
CID 35758935

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-N-cyclobutylacetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-N-cyclobutylacetamide (CID 70711117) is 2-[4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-N-cyclobutylacetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-N-cyclobutylacetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-N-cyclobutylacetamide is COCc1nn(CC(=O)NC2CCC2)c(=O)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-N-cyclobutylacetamide?
The InChIKey is JQJOFHXVWCHWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-24-9-15-19-20(8-16(22)18-11-3-2-4-11)17(23)21(15)12-5-6-13-14(7-12)26-10-25-13/h5-7,11H,2-4,8-10H2,1H3,(H,18,22).
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-N-cyclobutylacetamide?
2-[4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-N-cyclobutylacetamide has a molecular weight of 360.37 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-N-cyclobutylacetamide is sourced from PubChem (CID 70711117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).