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

C14H16N6O5 — CID 135412059

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(/C=N/NC(=O)C(C)Nc2n[nH]c(=O)[nH]c2=O)ccc1O
InChIInChI=1S/C14H16N6O5/c1-7(16-11-13(23)17-14(24)20-18-11)12(22)19-15-6-8-3-4-9(21)10(5-8)25-2/h3-7,21H,1-2H3,(H,16,18)(H,19,22)(H2,17,20,23,24)/b15-6+
InChIKeyIIWPZYQPHFVQGM-GIDUJCDVSA-N
MW348.32 g/mol
LogP-0.88
Rot. Bonds6

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

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (PubChem CID 135412059) has the molecular formula C14H16N6O5 and a molecular weight of 348.32 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
PubChem CID135412059
Molecular FormulaC14H16N6O5
Molecular Weight348.32 g/mol
Exact Mass348.12
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(/C=N/NC(=O)C(C)Nc2n[nH]c(=O)[nH]c2=O)ccc1O
InChIInChI=1S/C14H16N6O5/c1-7(16-11-13(23)17-14(24)20-18-11)12(22)19-15-6-8-3-4-9(21)10(5-8)25-2/h3-7,21H,1-2H3,(H,16,18)(H,19,22)(H2,17,20,23,24)/b15-6+
InChIKeyIIWPZYQPHFVQGM-GIDUJCDVSA-N
XLogP-0.88
TPSA161.56 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 5-0.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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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Related Compounds

1-cyclohexyl-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135616073
2-[(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-YL)amino]-N'-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanohydrazide
CID 135412061
(E)-N'-(2,3-Dimethoxybenzylidene)-3-((3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino)propanehydrazide
CID 5347041
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
CID 6863895
3-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-[(1E)-(3-ethoxy-4-hydroxyphenyl)methylene]propanohydrazide
CID 135439786
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6862655
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]propanamide
CID 6865281
3-(3,5-dihydroxy-1,2,4-triazin-6-yl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylidene]propanehydrazide
CID 135412036
2-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]-N'-[(1E)-(4-hydroxy-3-methoxyphenyl)methylene]acetohydrazide
CID 135412039
N-(tert-butyl)-2-[2-(2-hydroxy-3-methoxybenzylidene)hydrazino]-2-oxoacetamide
CID 135993331
4-Hydroxy-3-methoxybenzaldehyde 4,5-dihydro-1H-imidazol-2-ylhydrazone hydroiodide
CID 135484925
2-methoxy-4-[(E)-(1,4,5,6-tetrahydropyrimidin-2-ylhydrazono)methyl]phenol
CID 135484926

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-methoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (CID 135412059) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide is COc1cc(/C=N/NC(=O)C(C)Nc2n[nH]c(=O)[nH]c2=O)ccc1O.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The InChIKey is IIWPZYQPHFVQGM-GIDUJCDVSA-N. The full InChI is InChI=1S/C14H16N6O5/c1-7(16-11-13(23)17-14(24)20-18-11)12(22)19-15-6-8-3-4-9(21)10(5-8)25-2/h3-7,21H,1-2H3,(H,16,18)(H,19,22)(H2,17,20,23,24)/b15-6+.
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide has a molecular weight of 348.32 g/mol, XLogP of -0.88, 6 rotatable bonds, 5 hydrogen bond donors, and 8 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-methoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135412059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).