3-[3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)propanamide

C23H25FN4O5 — CID 135872100

IUPAC3-[3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCc1nnc(-c2ccc(OCc3cccc(F)c3)c(OC)c2)[nH]c1=O
InChIInChI=1S/C23H25FN4O5/c1-31-11-10-25-21(29)9-7-18-23(30)26-22(28-27-18)16-6-8-19(20(13-16)32-2)33-14-15-4-3-5-17(24)12-15/h3-6,8,12-13H,7,9-11,14H2,1-2H3,(H,25,29)(H,26,28,30)
InChIKeyXTJIITYLZGYDKX-UHFFFAOYSA-N
MW456.47 g/mol
LogP2.25
Rot. Bonds11

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

3-[3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)propanamide (PubChem CID 135872100) has the molecular formula C23H25FN4O5 and a molecular weight of 456.47 g/mol. Its IUPAC name is 3-[3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name3-[3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)propanamide
PubChem CID135872100
Molecular FormulaC23H25FN4O5
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name3-[3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCc1nnc(-c2ccc(OCc3cccc(F)c3)c(OC)c2)[nH]c1=O
InChIInChI=1S/C23H25FN4O5/c1-31-11-10-25-21(29)9-7-18-23(30)26-22(28-27-18)16-6-8-19(20(13-16)32-2)33-14-15-4-3-5-17(24)12-15/h3-6,8,12-13H,7,9-11,14H2,1-2H3,(H,25,29)(H,26,28,30)
InChIKeyXTJIITYLZGYDKX-UHFFFAOYSA-N
XLogP2.25
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)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-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methoxypropyl)propanamide
CID 135872090
N-(2-methoxyethyl)-3-[3-(3-methoxy-4-propan-2-yloxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859296
3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135868662
3-[3-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methylpropyl)propanamide
CID 135859298
N-[(3-fluorophenyl)methyl]-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide
CID 135872279
3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-4-ylmethyl)propanamide
CID 135868628
N-(cyclohexylmethyl)-3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859371
N-benzyl-3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859320
3-[3-(4-butoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 135872121
3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135871658
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)propanamide?
The IUPAC name of 3-[3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)propanamide (CID 135872100) is 3-[3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 3-[3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 3-[3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)propanamide is COCCNC(=O)CCc1nnc(-c2ccc(OCc3cccc(F)c3)c(OC)c2)[nH]c1=O.
What is the InChIKey of 3-[3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)propanamide?
The InChIKey is XTJIITYLZGYDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O5/c1-31-11-10-25-21(29)9-7-18-23(30)26-22(28-27-18)16-6-8-19(20(13-16)32-2)33-14-15-4-3-5-17(24)12-15/h3-6,8,12-13H,7,9-11,14H2,1-2H3,(H,25,29)(H,26,28,30).
What are the key properties of 3-[3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)propanamide?
3-[3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)propanamide has a molecular weight of 456.47 g/mol, XLogP of 2.25, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 135872100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).