1-[[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one

C15H16N4O3 — CID 74234017

IUPAC1-[[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1ncnn1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N4O3/c20-15-2-1-5-18(15)8-14-16-9-17-19(14)7-11-3-4-12-13(6-11)22-10-21-12/h3-4,6,9H,1-2,5,7-8,10H2
InChIKeyBGXCCZCPGAYJQG-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.18
Rot. Bonds4

About 1-[[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one

1-[[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one (PubChem CID 74234017) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 1-[[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
PubChem CID74234017
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name1-[[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1ncnn1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N4O3/c20-15-2-1-5-18(15)8-14-16-9-17-19(14)7-11-3-4-12-13(6-11)22-10-21-12/h3-4,6,9H,1-2,5,7-8,10H2
InChIKeyBGXCCZCPGAYJQG-UHFFFAOYSA-N
XLogP1.18
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyrrolidin-2-one
CID 47050188
N-[2-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide
CID 74236149
1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one
CID 14127905
1-[3-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117079166
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9036253
1-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrrolidin-2-one
CID 131660538
4-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-5-methyl-1,3-oxazole
CID 74249128
1-(1,3-benzodioxol-5-ylmethyl)-1,3-diazinan-2-one;hydrobromide
CID 141132278
1-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155843696
1-(1,3-benzodioxol-5-ylmethyl)-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-2-one
CID 56742720
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111380038
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one (CID 74234017) is 1-[[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one is O=C1CCCN1Cc1ncnn1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
The InChIKey is BGXCCZCPGAYJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c20-15-2-1-5-18(15)8-14-16-9-17-19(14)7-11-3-4-12-13(6-11)22-10-21-12/h3-4,6,9H,1-2,5,7-8,10H2.
What are the key properties of 1-[[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
1-[[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one has a molecular weight of 300.32 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 74234017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).