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

C12H11N5O4 — CID 135412034

IUPAC2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C12H11N5O4/c18-8-3-1-7(2-4-8)6-13-16-10(19)5-9-11(20)14-12(21)17-15-9/h1-4,6,18H,5H2,(H,16,19)(H2,14,17,20,21)/b13-6+
InChIKeyMHCGVTQUCDPCON-AWNIVKPZSA-N
MW289.25 g/mol
LogP-1.14
Rot. Bonds4

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

2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135412034) has the molecular formula C12H11N5O4 and a molecular weight of 289.25 g/mol. Its IUPAC name is 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
PubChem CID135412034
Molecular FormulaC12H11N5O4
Molecular Weight289.25 g/mol
Exact Mass289.08
IUPAC Name2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C12H11N5O4/c18-8-3-1-7(2-4-8)6-13-16-10(19)5-9-11(20)14-12(21)17-15-9/h1-4,6,18H,5H2,(H,16,19)(H2,14,17,20,21)/b13-6+
InChIKeyMHCGVTQUCDPCON-AWNIVKPZSA-N
XLogP-1.14
TPSA140.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 6863848
2-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-(3-hydroxybenzylidene)acetohydrazide
CID 6865279
2-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-[(1E)-(2-hydroxy-1-naphthyl)methylene]acetohydrazide
CID 135412032
2-(3,5-dihydroxy-1,2,4-triazin-6-yl)-N'-[(E)-(2-hydroxyphenyl)methylidene]acetohydrazide
CID 135510947
(E)-4-amino-6-(tert-butyl)-3-(2-(2-hydroxybenzylidene)hydrazinyl)-1,2,4-triazin-5(4H)-one
CID 135517165
4-amino-6-tert-butyl-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,2,4-triazin-5-one
CID 135517168
4-amino-6-tert-butyl-3-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,2,4-triazin-5-one
CID 136822679
2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N'-[(2-oxo-1-naphthalenylidene)methyl]acetohydrazide
CID 687658
6-benzyl-3-[(2E)-2-(4-hydroxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135558968
6-tert-butyl-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135754100
2-[(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-YL)sulfanyl]-N'-[(E)-(4-hydroxyphenyl)methylidene]acetohydrazide
CID 135412056
4-[(2-hydroxybenzylidene)amino]-3-mercapto-6-methyl-1,2,4-triazin-5(4H)-one
CID 135461320

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide (CID 135412034) is 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide is O=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(O)cc1.
What is the InChIKey of 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is MHCGVTQUCDPCON-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H11N5O4/c18-8-3-1-7(2-4-8)6-13-16-10(19)5-9-11(20)14-12(21)17-15-9/h1-4,6,18H,5H2,(H,16,19)(H2,14,17,20,21)/b13-6+.
What are the key properties of 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide?
2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 289.25 g/mol, XLogP of -1.14, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135412034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).