3-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one

C11H12N4O3 — CID 56720043

IUPAC3-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one
SMILESNCCc1n[nH]c(=O)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C11H12N4O3/c12-4-3-10-13-14-11(16)15(10)7-1-2-8-9(5-7)18-6-17-8/h1-2,5H,3-4,6,12H2,(H,14,16)
InChIKeyGNNPIUJXNBXBMY-UHFFFAOYSA-N
MW248.24 g/mol
LogP-0.21
Rot. Bonds3

About 3-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one

3-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one (PubChem CID 56720043) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one
PubChem CID56720043
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name3-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one
SMILESNCCc1n[nH]c(=O)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C11H12N4O3/c12-4-3-10-13-14-11(16)15(10)7-1-2-8-9(5-7)18-6-17-8/h1-2,5H,3-4,6,12H2,(H,14,16)
InChIKeyGNNPIUJXNBXBMY-UHFFFAOYSA-N
XLogP-0.21
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-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

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one (CID 56720043) is 3-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one is NCCc1n[nH]c(=O)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is GNNPIUJXNBXBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c12-4-3-10-13-14-11(16)15(10)7-1-2-8-9(5-7)18-6-17-8/h1-2,5H,3-4,6,12H2,(H,14,16).
What are the key properties of 3-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one?
3-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 248.24 g/mol, XLogP of -0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56720043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).