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

C14H16N6O6 — CID 135412041

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)cc(OC)c1O
InChIInChI=1S/C14H16N6O6/c1-25-8-3-7(4-9(26-2)11(8)22)5-16-18-10(21)6-15-12-13(23)17-14(24)20-19-12/h3-5,22H,6H2,1-2H3,(H,15,19)(H,18,21)(H2,17,20,23,24)/b16-5+
InChIKeyUXZTYPROKCKBJK-FZSIALSZSA-N
MW364.32 g/mol
LogP-1.26
Rot. Bonds7

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

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 135412041) has the molecular formula C14H16N6O6 and a molecular weight of 364.32 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
PubChem CID135412041
Molecular FormulaC14H16N6O6
Molecular Weight364.32 g/mol
Exact Mass364.11
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)cc(OC)c1O
InChIInChI=1S/C14H16N6O6/c1-25-8-3-7(4-9(26-2)11(8)22)5-16-18-10(21)6-15-12-13(23)17-14(24)20-19-12/h3-5,22H,6H2,1-2H3,(H,15,19)(H,18,21)(H2,17,20,23,24)/b16-5+
InChIKeyUXZTYPROKCKBJK-FZSIALSZSA-N
XLogP-1.26
TPSA170.79 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 5-1.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide (CID 135412041) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)cc(OC)c1O.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is UXZTYPROKCKBJK-FZSIALSZSA-N. The full InChI is InChI=1S/C14H16N6O6/c1-25-8-3-7(4-9(26-2)11(8)22)5-16-18-10(21)6-15-12-13(23)17-14(24)20-19-12/h3-5,22H,6H2,1-2H3,(H,15,19)(H,18,21)(H2,17,20,23,24)/b16-5+.
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 364.32 g/mol, XLogP of -1.26, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135412041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).