3-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-benzylpropanamide

C21H20N4O4 — CID 135868920

IUPAC3-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-benzylpropanamide
SMILESO=C(CCc1nnc(Cc2ccc3c(c2)OCO3)[nH]c1=O)NCc1ccccc1
InChIInChI=1S/C21H20N4O4/c26-20(22-12-14-4-2-1-3-5-14)9-7-16-21(27)23-19(25-24-16)11-15-6-8-17-18(10-15)29-13-28-17/h1-6,8,10H,7,9,11-13H2,(H,22,26)(H,23,25,27)
InChIKeyVDPPEGSXDVFMBU-UHFFFAOYSA-N
MW392.42 g/mol
LogP1.73
Rot. Bonds7

About 3-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-benzylpropanamide

3-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-benzylpropanamide (PubChem CID 135868920) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 3-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-benzylpropanamide.

Molecular Properties

Compound Name3-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-benzylpropanamide
PubChem CID135868920
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name3-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-benzylpropanamide
SMILESO=C(CCc1nnc(Cc2ccc3c(c2)OCO3)[nH]c1=O)NCc1ccccc1
InChIInChI=1S/C21H20N4O4/c26-20(22-12-14-4-2-1-3-5-14)9-7-16-21(27)23-19(25-24-16)11-15-6-8-17-18(10-15)29-13-28-17/h1-6,8,10H,7,9,11-13H2,(H,22,26)(H,23,25,27)
InChIKeyVDPPEGSXDVFMBU-UHFFFAOYSA-N
XLogP1.73
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-benzylpropanamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135868933
3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-phenylpropyl)propanamide
CID 135868855
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]benzamide
CID 135616497
N-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-6-oxo-2-(2-phenylethyl)-1H-pyrimidine-4-carboxamide
CID 135971614
3-(1,3-benzodioxol-5-yl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide
CID 136665369
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 25295476
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 17431563
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpropylamino)acetamide
CID 108998826
N-benzyl-3-(5-oxo-3-thiophen-2-yl-4H-1,2,4-triazin-6-yl)propanamide
CID 135872298
3-[acetyl(2-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 113120764
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 3541728

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-benzylpropanamide?
The IUPAC name of 3-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-benzylpropanamide (CID 135868920) is 3-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-benzylpropanamide.
What is the SMILES notation for 3-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-benzylpropanamide?
The canonical SMILES for 3-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-benzylpropanamide is O=C(CCc1nnc(Cc2ccc3c(c2)OCO3)[nH]c1=O)NCc1ccccc1.
What is the InChIKey of 3-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-benzylpropanamide?
The InChIKey is VDPPEGSXDVFMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c26-20(22-12-14-4-2-1-3-5-14)9-7-16-21(27)23-19(25-24-16)11-15-6-8-17-18(10-15)29-13-28-17/h1-6,8,10H,7,9,11-13H2,(H,22,26)(H,23,25,27).
What are the key properties of 3-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-benzylpropanamide?
3-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-benzylpropanamide has a molecular weight of 392.42 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-benzylpropanamide is sourced from PubChem (CID 135868920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).