N-(1,3-benzothiazol-2-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide

C11H7BrN6O3S — CID 9420484

IUPACN-(1,3-benzothiazol-2-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1nc([N+](=O)[O-])nc1Br)Nc1nc2ccccc2s1
InChIInChI=1S/C11H7BrN6O3S/c12-9-15-10(18(20)21)16-17(9)5-8(19)14-11-13-6-3-1-2-4-7(6)22-11/h1-4H,5H2,(H,13,14,19)
InChIKeyNGIZHPHSBYQDSZ-UHFFFAOYSA-N
MW383.19 g/mol
LogP2.20
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide

N-(1,3-benzothiazol-2-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 9420484) has the molecular formula C11H7BrN6O3S and a molecular weight of 383.19 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID9420484
Molecular FormulaC11H7BrN6O3S
Molecular Weight383.19 g/mol
Exact Mass381.95
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1nc([N+](=O)[O-])nc1Br)Nc1nc2ccccc2s1
InChIInChI=1S/C11H7BrN6O3S/c12-9-15-10(18(20)21)16-17(9)5-8(19)14-11-13-6-3-1-2-4-7(6)22-11/h1-4H,5H2,(H,13,14,19)
InChIKeyNGIZHPHSBYQDSZ-UHFFFAOYSA-N
XLogP2.20
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(1,3-benzothiazol-2-yl)-2-(5-bromo-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-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide
CID 1256176
N-(1,3-benzothiazol-2-yl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetamide
CID 5302441
N-(1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 7793934
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 577482
N-(1,3-benzothiazol-2-yl)-2-piperidin-1-ylacetamide
CID 788494
N-(1,3-benzothiazol-2-yl)-2-(5-phenyltetrazol-1-yl)acetamide
CID 9419811
N-(1,3-benzothiazol-2-yl)-2-(2-oxo-1-pyridinyl)acetamide
CID 8571610
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420023
6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate
CID 2063722
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
N-(1,3-benzothiazol-2-yl)-2-nitrosoacetamide
CID 91592084
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide (CID 9420484) is N-(1,3-benzothiazol-2-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1nc([N+](=O)[O-])nc1Br)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is NGIZHPHSBYQDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN6O3S/c12-9-15-10(18(20)21)16-17(9)5-8(19)14-11-13-6-3-1-2-4-7(6)22-11/h1-4H,5H2,(H,13,14,19).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(1,3-benzothiazol-2-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 383.19 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 9420484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).