N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C12H12N6O5 — CID 136508928

IUPACN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCN(/N=C/c1ccc(O)cc1O)C(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C12H12N6O5/c1-16(14-5-8-2-3-9(19)4-10(8)20)11(21)6-17-7-13-12(15-17)18(22)23/h2-5,7,19-20H,6H2,1H3/b14-5+
InChIKeyDSFRJCFHSASDRP-LHHJGKSTSA-N
MW320.27 g/mol
LogP0.09
Rot. Bonds5

About N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 136508928) has the molecular formula C12H12N6O5 and a molecular weight of 320.27 g/mol. Its IUPAC name is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID136508928
Molecular FormulaC12H12N6O5
Molecular Weight320.27 g/mol
Exact Mass320.09
IUPAC NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCN(/N=C/c1ccc(O)cc1O)C(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C12H12N6O5/c1-16(14-5-8-2-3-9(19)4-10(8)20)11(21)6-17-7-13-12(15-17)18(22)23/h2-5,7,19-20H,6H2,1H3/b14-5+
InChIKeyDSFRJCFHSASDRP-LHHJGKSTSA-N
XLogP0.09
TPSA146.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-(2-hydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-1-yl)acetohydrazide
CID 135576419
N'-[(1E)-(2,4-dihydroxyphenyl)methylene]-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetohydrazide
CID 135433181
4-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]benzene-1,3-diol
CID 135400284
N'-(2-hydroxybenzylidene)-2-{3-nitro-1H-1,2,4-triazol-1-yl}acetohydrazide
CID 135510986
N'-[(E)-(2,4-dihydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-1-yl)acetohydrazide
CID 135576420
[1,2,4]Triazol-1-yl-acetic acid (4-hydroxybenzylidene)hydrazide
CID 135576421
N-[(2,4-dihydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 3903212
N-[(2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749054
N-[(2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 1936259
N-[(Z)-(3-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 5980865
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 135570834
N'-[(E)-[2-Hydroxy-3-(prop-2-EN-1-YL)phenyl]methylidene]-2-(3-nitro-1H-1,2,4-triazol-1-YL)acetohydrazide
CID 135683571

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 136508928) is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is CN(/N=C/c1ccc(O)cc1O)C(=O)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is DSFRJCFHSASDRP-LHHJGKSTSA-N. The full InChI is InChI=1S/C12H12N6O5/c1-16(14-5-8-2-3-9(19)4-10(8)20)11(21)6-17-7-13-12(15-17)18(22)23/h2-5,7,19-20H,6H2,1H3/b14-5+.
What are the key properties of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 320.27 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 136508928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).