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

C11H9ClN6O3 — CID 5204604

IUPACN-[(4-chlorophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)NN=Cc1ccc(Cl)cc1
InChIInChI=1S/C11H9ClN6O3/c12-9-3-1-8(2-4-9)5-14-15-10(19)6-17-7-13-11(16-17)18(20)21/h1-5,7H,6H2,(H,15,19)
InChIKeyDYXHKNIAVMSETR-UHFFFAOYSA-N
MW308.69 g/mol
LogP0.99
Rot. Bonds5

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

N-[(4-chlorophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 5204604) has the molecular formula C11H9ClN6O3 and a molecular weight of 308.69 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID5204604
Molecular FormulaC11H9ClN6O3
Molecular Weight308.69 g/mol
Exact Mass308.04
IUPAC NameN-[(4-chlorophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)NN=Cc1ccc(Cl)cc1
InChIInChI=1S/C11H9ClN6O3/c12-9-3-1-8(2-4-9)5-14-15-10(19)6-17-7-13-11(16-17)18(20)21/h1-5,7H,6H2,(H,15,19)
InChIKeyDYXHKNIAVMSETR-UHFFFAOYSA-N
XLogP0.99
TPSA115.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.69
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[(4-chlorophenyl)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)-(4-chlorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 19660269
N-[(E)-anthracen-9-ylmethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 7347003
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 135682502
2-(3-nitro-1,2,4-triazol-1-yl)-N-[(E)-2-phenylethylideneamino]acetamide
CID 7348324
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 136713317
N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 136662942
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(Z)-(4-chlorophenyl)methylideneamino]acetamide
CID 5430332
N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 136919391
2-(4-chloroanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 5392445
1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole
CID 973667
N-(4-chlorophenyl)-N'-[(4-nitrophenyl)methylideneamino]butanediamide
CID 2293023
2-(azepan-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide
CID 786188

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(4-chlorophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 5204604) is N-[(4-chlorophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)NN=Cc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is DYXHKNIAVMSETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN6O3/c12-9-3-1-8(2-4-9)5-14-15-10(19)6-17-7-13-11(16-17)18(20)21/h1-5,7H,6H2,(H,15,19).
What are the key properties of N-[(4-chlorophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[(4-chlorophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 308.69 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 5204604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).