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

C11H9ClN6O4 — CID 4267982

IUPACN-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)NN=Cc1cc(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)
InChIKeyNBDXUAUEIZTLKS-UHFFFAOYSA-N
MW324.68 g/mol
LogP0.70
Rot. Bonds5

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

N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 4267982) has the molecular formula C11H9ClN6O4 and a molecular weight of 324.68 g/mol. Its IUPAC name is N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID4267982
Molecular FormulaC11H9ClN6O4
Molecular Weight324.68 g/mol
Exact Mass324.04
IUPAC NameN-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)NN=Cc1cc(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)
InChIKeyNBDXUAUEIZTLKS-UHFFFAOYSA-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-[(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

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 4267982) is N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)NN=Cc1cc(Cl)ccc1O.
What is the InChIKey of N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is NBDXUAUEIZTLKS-UHFFFAOYSA-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).
What are the key properties of N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[(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-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 4267982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).