3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide

C16H20N6O6 — CID 110511620

IUPAC3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(OC)c(OC)cc1/C=N/NC(=O)CCNc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C16H20N6O6/c1-26-10-7-12(28-3)11(27-2)6-9(10)8-18-20-13(23)4-5-17-14-15(24)19-16(25)22-21-14/h6-8H,4-5H2,1-3H3,(H,17,21)(H,20,23)(H2,19,22,24,25)/b18-8+
InChIKeyQYOKHWSLCSBZDE-QGMBQPNBSA-N
MW392.37 g/mol
LogP-0.56
Rot. Bonds9

About 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide

3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide (PubChem CID 110511620) has the molecular formula C16H20N6O6 and a molecular weight of 392.37 g/mol. Its IUPAC name is 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide
PubChem CID110511620
Molecular FormulaC16H20N6O6
Molecular Weight392.37 g/mol
Exact Mass392.14
IUPAC Name3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(OC)c(OC)cc1/C=N/NC(=O)CCNc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C16H20N6O6/c1-26-10-7-12(28-3)11(27-2)6-9(10)8-18-20-13(23)4-5-17-14-15(24)19-16(25)22-21-14/h6-8H,4-5H2,1-3H3,(H,17,21)(H,20,23)(H2,19,22,24,25)/b18-8+
InChIKeyQYOKHWSLCSBZDE-QGMBQPNBSA-N
XLogP-0.56
TPSA159.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 136787389
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 110511536
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 136787367
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 110340858
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 110511628
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide
CID 136787380
3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 110526401
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-ethylphenyl)methylideneamino]propanamide
CID 110511621
N,N'-bis[(2,4,5-trimethoxyphenyl)methylideneamino]octanediamide
CID 3495405
N-[(4-chlorophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 687668
N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 136787372
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]propanamide
CID 110511559

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide (CID 110511620) is 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide is COc1cc(OC)c(OC)cc1/C=N/NC(=O)CCNc1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide?
The InChIKey is QYOKHWSLCSBZDE-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H20N6O6/c1-26-10-7-12(28-3)11(27-2)6-9(10)8-18-20-13(23)4-5-17-14-15(24)19-16(25)22-21-14/h6-8H,4-5H2,1-3H3,(H,17,21)(H,20,23)(H2,19,22,24,25)/b18-8+.
What are the key properties of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide?
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide has a molecular weight of 392.37 g/mol, XLogP of -0.56, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 110511620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).