3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide

C26H30N4O5 — CID 135872206

IUPAC3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
SMILESC=CCCOc1ccc(-c2nnc(CCC(=O)NCCc3ccc(OC)cc3)c(=O)[nH]2)cc1OC
InChIInChI=1S/C26H30N4O5/c1-4-5-16-35-22-12-8-19(17-23(22)34-3)25-28-26(32)21(29-30-25)11-13-24(31)27-15-14-18-6-9-20(33-2)10-7-18/h4,6-10,12,17H,1,5,11,13-16H2,2-3H3,(H,27,31)(H,28,30,32)
InChIKeyZCQUTELVLPBFDP-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.10
Rot. Bonds13

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

3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide (PubChem CID 135872206) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is 3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
PubChem CID135872206
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
SMILESC=CCCOc1ccc(-c2nnc(CCC(=O)NCCc3ccc(OC)cc3)c(=O)[nH]2)cc1OC
InChIInChI=1S/C26H30N4O5/c1-4-5-16-35-22-12-8-19(17-23(22)34-3)25-28-26(32)21(29-30-25)11-13-24(31)27-15-14-18-6-9-20(33-2)10-7-18/h4,6-10,12,17H,1,5,11,13-16H2,2-3H3,(H,27,31)(H,28,30,32)
InChIKeyZCQUTELVLPBFDP-UHFFFAOYSA-N
XLogP3.10
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide
CID 135872205
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-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 135859658
3-[3-(4-butoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 135872121
3-[3-(3,4-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 135868573
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-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide
CID 135868608
3-[3-(3-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135871654
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-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 135872140
N-(2-methoxyethyl)-3-[3-(3-methoxy-4-propan-2-yloxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859296
N-benzyl-3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859320

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The IUPAC name of 3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide (CID 135872206) is 3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The canonical SMILES for 3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide is C=CCCOc1ccc(-c2nnc(CCC(=O)NCCc3ccc(OC)cc3)c(=O)[nH]2)cc1OC.
What is the InChIKey of 3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The InChIKey is ZCQUTELVLPBFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-4-5-16-35-22-12-8-19(17-23(22)34-3)25-28-26(32)21(29-30-25)11-13-24(31)27-15-14-18-6-9-20(33-2)10-7-18/h4,6-10,12,17H,1,5,11,13-16H2,2-3H3,(H,27,31)(H,28,30,32).
What are the key properties of 3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?
3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide has a molecular weight of 478.55 g/mol, XLogP of 3.10, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 135872206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).