N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C11H9ClN6O4 — CID 135439766

IUPACN-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/c1cc(Cl)ccc1O
InChIInChI=1S/C11H9ClN6O4/c12-8-1-2-9(19)7(3-8)4-14-15-10(20)5-17-6-13-11(16-17)18(21)22/h1-4,6,19H,5H2,(H,15,20)/b14-4+
InChIKeyNBDXUAUEIZTLKS-LNKIKWGQSA-N
MW324.68 g/mol
LogP0.70
Rot. Bonds5

About N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 135439766) has the molecular formula C11H9ClN6O4 and a molecular weight of 324.68 g/mol. Its IUPAC name is N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID135439766
Molecular FormulaC11H9ClN6O4
Molecular Weight324.68 g/mol
Exact Mass324.04
IUPAC NameN-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/c1cc(Cl)ccc1O
InChIInChI=1S/C11H9ClN6O4/c12-8-1-2-9(19)7(3-8)4-14-15-10(20)5-17-6-13-11(16-17)18(21)22/h1-4,6,19H,5H2,(H,15,20)/b14-4+
InChIKeyNBDXUAUEIZTLKS-LNKIKWGQSA-N
XLogP0.70
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.68
LogP ≤ 50.70
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'}

Analyze N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
N'-(2-hydroxybenzylidene)-2-{3-nitro-1H-1,2,4-triazol-1-yl}acetohydrazide
CID 135510986
N-[(2,4-dihydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 3903212
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 4267982
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
N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 136802187
N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 136897205

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 135439766) is N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/c1cc(Cl)ccc1O.
What is the InChIKey of N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is NBDXUAUEIZTLKS-LNKIKWGQSA-N. The full InChI is InChI=1S/C11H9ClN6O4/c12-8-1-2-9(19)7(3-8)4-14-15-10(20)5-17-6-13-11(16-17)18(21)22/h1-4,6,19H,5H2,(H,15,20)/b14-4+.
What are the key properties of N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 324.68 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 135439766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).