3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one

C17H16N4O4 — CID 136780407

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(NCC2COc3ccccc3O2)nnc1Cc1ccco1
InChIInChI=1S/C17H16N4O4/c22-16-13(8-11-4-3-7-23-11)20-21-17(19-16)18-9-12-10-24-14-5-1-2-6-15(14)25-12/h1-7,12H,8-10H2,(H2,18,19,21,22)
InChIKeyWKQXUEHQJUQKLT-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.60
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one

3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one (PubChem CID 136780407) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
PubChem CID136780407
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(NCC2COc3ccccc3O2)nnc1Cc1ccco1
InChIInChI=1S/C17H16N4O4/c22-16-13(8-11-4-3-7-23-11)20-21-17(19-16)18-9-12-10-24-14-5-1-2-6-15(14)25-12/h1-7,12H,8-10H2,(H2,18,19,21,22)
InChIKeyWKQXUEHQJUQKLT-UHFFFAOYSA-N
XLogP1.60
TPSA102.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-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

6-(furan-2-ylmethyl)-3-(propylamino)-4H-1,2,4-triazin-5-one
CID 136779754
6-benzyl-3-(furan-2-ylmethylamino)-4H-1,2,4-triazin-5-one
CID 135510455
3-(cyclooctylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136683781
1-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264589
3-(2,5-difluoroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136779320
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidin-2-amine
CID 3403878
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(furan-2-yl)prop-2-enamide
CID 3145411
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(methylamino)acetamide
CID 60686684
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 18128997
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,2,2-trifluoroethanamine
CID 54892953
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(furan-2-ylmethyl)urea
CID 51074106
3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 98232521

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one (CID 136780407) is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one is O=c1[nH]c(NCC2COc3ccccc3O2)nnc1Cc1ccco1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The InChIKey is WKQXUEHQJUQKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c22-16-13(8-11-4-3-7-23-11)20-21-17(19-16)18-9-12-10-24-14-5-1-2-6-15(14)25-12/h1-7,12H,8-10H2,(H2,18,19,21,22).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one?
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one has a molecular weight of 340.34 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136780407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).