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

C21H20FN5O5 — CID 71967127

IUPAC3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide
SMILESCOc1cc(C=NNC(=O)CCc2n[nH]c(=O)[nH]c2=O)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C21H20FN5O5/c1-31-18-10-14(4-8-17(18)32-12-13-2-5-15(22)6-3-13)11-23-26-19(28)9-7-16-20(29)24-21(30)27-25-16/h2-6,8,10-11H,7,9,12H2,1H3,(H,26,28)(H2,24,27,29,30)
InChIKeyFLDKOCMWHQFYGG-UHFFFAOYSA-N
MW441.42 g/mol
LogP1.27
Rot. Bonds9

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

3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide (PubChem CID 71967127) has the molecular formula C21H20FN5O5 and a molecular weight of 441.42 g/mol. Its IUPAC name is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide
PubChem CID71967127
Molecular FormulaC21H20FN5O5
Molecular Weight441.42 g/mol
Exact Mass441.14
IUPAC Name3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide
SMILESCOc1cc(C=NNC(=O)CCc2n[nH]c(=O)[nH]c2=O)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C21H20FN5O5/c1-31-18-10-14(4-8-17(18)32-12-13-2-5-15(22)6-3-13)11-23-26-19(28)9-7-16-20(29)24-21(30)27-25-16/h2-6,8,10-11H,7,9,12H2,1H3,(H,26,28)(H2,24,27,29,30)
InChIKeyFLDKOCMWHQFYGG-UHFFFAOYSA-N
XLogP1.27
TPSA138.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]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

1-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 51342273
methyl N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamate
CID 9075501
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylacetamide
CID 3561561
2-(4-fluorophenyl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126229463
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-ethylphenyl)methylideneamino]propanamide
CID 6863881
4-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126325384
N-(4-fluorophenyl)-N'-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 4171163
[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]urea
CID 168532579
N-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
CID 110511495
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 6864470
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 124557656
N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 110526131

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide?
The IUPAC name of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide (CID 71967127) is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide.
What is the SMILES notation for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide?
The canonical SMILES for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide is COc1cc(C=NNC(=O)CCc2n[nH]c(=O)[nH]c2=O)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide?
The InChIKey is FLDKOCMWHQFYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O5/c1-31-18-10-14(4-8-17(18)32-12-13-2-5-15(22)6-3-13)11-23-26-19(28)9-7-16-20(29)24-21(30)27-25-16/h2-6,8,10-11H,7,9,12H2,1H3,(H,26,28)(H2,24,27,29,30).
What are the key properties of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide?
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide has a molecular weight of 441.42 g/mol, XLogP of 1.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide is sourced from PubChem (CID 71967127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).