N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C12H10N6O3S — CID 9420023

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCc1ccc2nc(NC(=O)Cn3cnc([N+](=O)[O-])n3)sc2c1
InChIInChI=1S/C12H10N6O3S/c1-7-2-3-8-9(4-7)22-12(14-8)15-10(19)5-17-6-13-11(16-17)18(20)21/h2-4,6H,5H2,1H3,(H,14,15,19)
InChIKeyZFXZKZFUVXCQAG-UHFFFAOYSA-N
MW318.32 g/mol
LogP1.74
Rot. Bonds4

About N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 9420023) has the molecular formula C12H10N6O3S and a molecular weight of 318.32 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID9420023
Molecular FormulaC12H10N6O3S
Molecular Weight318.32 g/mol
Exact Mass318.05
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCc1ccc2nc(NC(=O)Cn3cnc([N+](=O)[O-])n3)sc2c1
InChIInChI=1S/C12H10N6O3S/c1-7-2-3-8-9(4-7)22-12(14-8)15-10(19)5-17-6-13-11(16-17)18(20)21/h2-4,6H,5H2,1H3,(H,14,15,19)
InChIKeyZFXZKZFUVXCQAG-UHFFFAOYSA-N
XLogP1.74
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 51.74
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'}

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Related Compounds

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 19529358
2-(4-chloro-3-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 19521013
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(5-methyl-2-nitrophenoxy)acetamide
CID 51184950
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 2701434
2-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 836502
2-(4-bromo-5-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 19517786
3-(4-iodo-3-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 19549923
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553474
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 38846870
3-fluoro-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 46491477
methyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 110756987
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 19523374

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 9420023) is N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is Cc1ccc2nc(NC(=O)Cn3cnc([N+](=O)[O-])n3)sc2c1.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is ZFXZKZFUVXCQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O3S/c1-7-2-3-8-9(4-7)22-12(14-8)15-10(19)5-17-6-13-11(16-17)18(20)21/h2-4,6H,5H2,1H3,(H,14,15,19).
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 318.32 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 9420023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).