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

C13H14N6O5 — CID 135412039

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)ccc1O
InChIInChI=1S/C13H14N6O5/c1-24-9-4-7(2-3-8(9)20)5-15-17-10(21)6-14-11-12(22)16-13(23)19-18-11/h2-5,20H,6H2,1H3,(H,14,18)(H,17,21)(H2,16,19,22,23)/b15-5+
InChIKeyAVLKQJXYLBZMPQ-PJQLUOCWSA-N
MW334.29 g/mol
LogP-1.27
Rot. Bonds6

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

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 135412039) has the molecular formula C13H14N6O5 and a molecular weight of 334.29 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]acetamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
PubChem CID135412039
Molecular FormulaC13H14N6O5
Molecular Weight334.29 g/mol
Exact Mass334.10
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)ccc1O
InChIInChI=1S/C13H14N6O5/c1-24-9-4-7(2-3-8(9)20)5-15-17-10(21)6-14-11-12(22)16-13(23)19-18-11/h2-5,20H,6H2,1H3,(H,14,18)(H,17,21)(H2,16,19,22,23)/b15-5+
InChIKeyAVLKQJXYLBZMPQ-PJQLUOCWSA-N
XLogP-1.27
TPSA161.56 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 5-1.27
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
4-Hydroxy-3-methoxybenzaldehyde (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)hydrazone
CID 135517027
(Z)-N-(2-((E)-2-(2-hydroxy-3-methoxybenzylidene)hydrazinyl)-2-oxoethyl)-3-(4-methoxyphenyl)acrylamide
CID 135549607
4-Hydroxy-3-methoxybenzaldehyde (4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)hydrazone
CID 135454401
N'-(4-hydroxy-3-methoxybenzylidene)-2-oxo-2-(1-pyrrolidinyl)acetohydrazide
CID 135501771
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-dihydroxy-1,2,4-triazin-6-yl)amino]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylidene]propanehydrazide (non-preferred name)
CID 135412059

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]acetamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (CID 135412039) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)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-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)CNc2n[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]acetamide?
The InChIKey is AVLKQJXYLBZMPQ-PJQLUOCWSA-N. The full InChI is InChI=1S/C13H14N6O5/c1-24-9-4-7(2-3-8(9)20)5-15-17-10(21)6-14-11-12(22)16-13(23)19-18-11/h2-5,20H,6H2,1H3,(H,14,18)(H,17,21)(H2,16,19,22,23)/b15-5+.
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]acetamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 334.29 g/mol, XLogP of -1.27, 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]acetamide is sourced from PubChem (CID 135412039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).