N-benzyl-3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide

C22H24N4O4 — CID 135859320

IUPACN-benzyl-3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
SMILESCCOc1ccc(-c2nnc(CCC(=O)NCc3ccccc3)c(=O)[nH]2)cc1OC
InChIInChI=1S/C22H24N4O4/c1-3-30-18-11-9-16(13-19(18)29-2)21-24-22(28)17(25-26-21)10-12-20(27)23-14-15-7-5-4-6-8-15/h4-9,11,13H,3,10,12,14H2,1-2H3,(H,23,27)(H,24,26,28)
InChIKeyMVZZOSDFKLUVPL-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.49
Rot. Bonds9

About N-benzyl-3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide

N-benzyl-3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide (PubChem CID 135859320) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-benzyl-3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
PubChem CID135859320
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC NameN-benzyl-3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
SMILESCCOc1ccc(-c2nnc(CCC(=O)NCc3ccccc3)c(=O)[nH]2)cc1OC
InChIInChI=1S/C22H24N4O4/c1-3-30-18-11-9-16(13-19(18)29-2)21-24-22(28)17(25-26-21)10-12-20(27)23-14-15-7-5-4-6-8-15/h4-9,11,13H,3,10,12,14H2,1-2H3,(H,23,27)(H,24,26,28)
InChIKeyMVZZOSDFKLUVPL-UHFFFAOYSA-N
XLogP2.49
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-3-[3-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135872131
3-[3-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 135872140
3-[3-(4-butoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 135872121
3-[3-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methylpropyl)propanamide
CID 135859298
3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide
CID 135868608
3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-4-ylmethyl)propanamide
CID 135868628
3-[3-(3-methoxy-4-propoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 135868713
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-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 135872085
3-[3-(3,4-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-pyridin-2-ylethyl)propanamide
CID 135868572
3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 135859459
3-[3-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-morpholin-4-ylpropanamide
CID 135872049

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide?
The IUPAC name of N-benzyl-3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide (CID 135859320) is N-benzyl-3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide.
What is the SMILES notation for N-benzyl-3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide?
The canonical SMILES for N-benzyl-3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide is CCOc1ccc(-c2nnc(CCC(=O)NCc3ccccc3)c(=O)[nH]2)cc1OC.
What is the InChIKey of N-benzyl-3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide?
The InChIKey is MVZZOSDFKLUVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-3-30-18-11-9-16(13-19(18)29-2)21-24-22(28)17(25-26-21)10-12-20(27)23-14-15-7-5-4-6-8-15/h4-9,11,13H,3,10,12,14H2,1-2H3,(H,23,27)(H,24,26,28).
What are the key properties of N-benzyl-3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide?
N-benzyl-3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide has a molecular weight of 408.46 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide is sourced from PubChem (CID 135859320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).