N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide

C11H10N6O4 — CID 3384901

IUPACN-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)NN=Cc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C11H10N6O4/c18-10-2-1-9(17(20)21)3-8(10)4-13-15-11(19)5-16-7-12-6-14-16/h1-4,6-7,18H,5H2,(H,15,19)
InChIKeyXATIRSXRTZVQLA-UHFFFAOYSA-N
MW290.24 g/mol
LogP0.04
Rot. Bonds5

About N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide

N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 3384901) has the molecular formula C11H10N6O4 and a molecular weight of 290.24 g/mol. Its IUPAC name is N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID3384901
Molecular FormulaC11H10N6O4
Molecular Weight290.24 g/mol
Exact Mass290.08
IUPAC NameN-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)NN=Cc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C11H10N6O4/c18-10-2-1-9(17(20)21)3-8(10)4-13-15-11(19)5-16-7-12-6-14-16/h1-4,6-7,18H,5H2,(H,15,19)
InChIKeyXATIRSXRTZVQLA-UHFFFAOYSA-N
XLogP0.04
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-(1H-1,2,4-triazol-1-yl)acetohydrazide
CID 135549793
N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]-2-(1H-1,2,4-triazol-1-yl)acetohydrazide
CID 135650573
(5-Phenyl-tetrazol-2-yl)-acetic acid (2-hydroxy-5-nitro-benzylidene)-hydrazide
CID 135411808
2-(5-amino-1H-tetrazol-1-yl)-N'-(2-hydroxy-5-nitrobenzylidene)acetohydrazide
CID 135460423
4-Nitro-2-[(E)-[1,2,4]triazol-4-yliminomethyl]-phenol
CID 135521466
N'-(2-hydroxybenzylidene)-2-{3-nitro-1H-1,2,4-triazol-1-yl}acetohydrazide
CID 135510986
N'-[(5-methoxy-3-nitro-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-2-(1,2,4-triazol-1-yl)acetohydrazide
CID 3438565
2-(5-aminotetrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 3098921
N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 135938369
N-[(2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749054
4-Nitro-2-(1,2,4-triazol-4-yliminomethyl)phenol
CID 775398
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 3101648

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide (CID 3384901) is N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide is O=C(Cn1cncn1)NN=Cc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is XATIRSXRTZVQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6O4/c18-10-2-1-9(17(20)21)3-8(10)4-13-15-11(19)5-16-7-12-6-14-16/h1-4,6-7,18H,5H2,(H,15,19).
What are the key properties of N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 290.24 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 3384901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).