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

C22H22N4O4 — CID 135868855

IUPAC3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-phenylpropyl)propanamide
SMILESO=C(CCc1nnc(-c2ccc3c(c2)OCO3)[nH]c1=O)NCCCc1ccccc1
InChIInChI=1S/C22H22N4O4/c27-20(23-12-4-7-15-5-2-1-3-6-15)11-9-17-22(28)24-21(26-25-17)16-8-10-18-19(13-16)30-14-29-18/h1-3,5-6,8,10,13H,4,7,9,11-12,14H2,(H,23,27)(H,24,26,28)
InChIKeyCHVVVWNHRBMKPA-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.24
Rot. Bonds8

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

3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-phenylpropyl)propanamide (PubChem CID 135868855) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-phenylpropyl)propanamide.

Molecular Properties

Compound Name3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-phenylpropyl)propanamide
PubChem CID135868855
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-phenylpropyl)propanamide
SMILESO=C(CCc1nnc(-c2ccc3c(c2)OCO3)[nH]c1=O)NCCCc1ccccc1
InChIInChI=1S/C22H22N4O4/c27-20(23-12-4-7-15-5-2-1-3-6-15)11-9-17-22(28)24-21(26-25-17)16-8-10-18-19(13-16)30-14-29-18/h1-3,5-6,8,10,13H,4,7,9,11-12,14H2,(H,23,27)(H,24,26,28)
InChIKeyCHVVVWNHRBMKPA-UHFFFAOYSA-N
XLogP2.24
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-phenylpropyl)propanamide 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

3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide
CID 135872290
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135868933
3-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-phenylpropyl)propanamide
CID 135868728
3-[3-(3-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide
CID 135868952
3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide
CID 135872439
3-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-benzylpropanamide
CID 135868920
2-(1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)acetamide
CID 110767409
3-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)propanamide
CID 109022749
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-phenylpropyl)propanamide
CID 31946678
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(3-phenylpropyl)acetamide
CID 121051243
3-[5-oxo-3-(3-propoxyphenyl)-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide
CID 135868485
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)acetamide
CID 108998701

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-phenylpropyl)propanamide?
The IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-phenylpropyl)propanamide (CID 135868855) is 3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-phenylpropyl)propanamide.
What is the SMILES notation for 3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-phenylpropyl)propanamide?
The canonical SMILES for 3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-phenylpropyl)propanamide is O=C(CCc1nnc(-c2ccc3c(c2)OCO3)[nH]c1=O)NCCCc1ccccc1.
What is the InChIKey of 3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-phenylpropyl)propanamide?
The InChIKey is CHVVVWNHRBMKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c27-20(23-12-4-7-15-5-2-1-3-6-15)11-9-17-22(28)24-21(26-25-17)16-8-10-18-19(13-16)30-14-29-18/h1-3,5-6,8,10,13H,4,7,9,11-12,14H2,(H,23,27)(H,24,26,28).
What are the key properties of 3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-phenylpropyl)propanamide?
3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-phenylpropyl)propanamide has a molecular weight of 406.44 g/mol, XLogP of 2.24, 8 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-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-phenylpropyl)propanamide is sourced from PubChem (CID 135868855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).