6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one

C21H19N4O4+ — CID 156590638

IUPAC6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one
SMILESCCCc1nn2c(=O)n(CC(=O)c3ccc4c(c3)OCO4)c3ccccc3c2[nH+]1
InChIInChI=1S/C21H18N4O4/c1-2-5-19-22-20-14-6-3-4-7-15(14)24(21(27)25(20)23-19)11-16(26)13-8-9-17-18(10-13)29-12-28-17/h3-4,6-10H,2,5,11-12H2,1H3/p+1
InChIKeyMGRIJTDYOSQSDH-UHFFFAOYSA-O
MW391.41 g/mol
LogP2.03
Rot. Bonds5

About 6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one

6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one (PubChem CID 156590638) has the molecular formula C21H19N4O4+ and a molecular weight of 391.41 g/mol. Its IUPAC name is 6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one.

Molecular Properties

Compound Name6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one
PubChem CID156590638
Molecular FormulaC21H19N4O4+
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one
SMILESCCCc1nn2c(=O)n(CC(=O)c3ccc4c(c3)OCO4)c3ccccc3c2[nH+]1
InChIInChI=1S/C21H18N4O4/c1-2-5-19-22-20-14-6-3-4-7-15(14)24(21(27)25(20)23-19)11-16(26)13-8-9-17-18(10-13)29-12-28-17/h3-4,6-10H,2,5,11-12H2,1H3/p+1
InChIKeyMGRIJTDYOSQSDH-UHFFFAOYSA-O
XLogP2.03
TPSA88.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-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

N-(3-chlorophenyl)-2-(5-oxo-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-6-yl)acetamide
CID 156590813
1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-propylimidazol-2-one
CID 80580043
1-(1,3-benzodioxol-5-yl)-2-pyrazol-1-ylethanone
CID 43798084
5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 163353551
5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione
CID 20918643
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
methyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8869061
1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione
CID 16842022
3-(1,3-benzodioxol-5-yl)-1-phenacylimidazo[4,5-b]pyridin-2-one;propan-2-one
CID 90672093
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 8635039
2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135488234
1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]pyrimidine-2,4-dione
CID 62024301

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one?
The IUPAC name of 6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one (CID 156590638) is 6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one.
What is the SMILES notation for 6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one?
The canonical SMILES for 6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one is CCCc1nn2c(=O)n(CC(=O)c3ccc4c(c3)OCO4)c3ccccc3c2[nH+]1.
What is the InChIKey of 6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one?
The InChIKey is MGRIJTDYOSQSDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18N4O4/c1-2-5-19-22-20-14-6-3-4-7-15(14)24(21(27)25(20)23-19)11-16(26)13-8-9-17-18(10-13)29-12-28-17/h3-4,6-10H,2,5,11-12H2,1H3/p+1.
What are the key properties of 6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one?
6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one has a molecular weight of 391.41 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-propyl-[1,2,4]triazolo[1,5-c]quinazolin-1-ium-5-one is sourced from PubChem (CID 156590638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).