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

C12H10N6O3S — CID 5297263

IUPACN-(5-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCc1ccc2sc(NC(=O)Cn3cnc([N+](=O)[O-])n3)nc2c1
InChIInChI=1S/C12H10N6O3S/c1-7-2-3-9-8(4-7)14-12(22-9)15-10(19)5-17-6-13-11(16-17)18(20)21/h2-4,6H,5H2,1H3,(H,14,15,19)
InChIKeySLRIWGDRQOBIKW-UHFFFAOYSA-N
MW318.32 g/mol
LogP1.74
Rot. Bonds4

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

N-(5-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 5297263) has the molecular formula C12H10N6O3S and a molecular weight of 318.32 g/mol. Its IUPAC name is N-(5-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(5-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID5297263
Molecular FormulaC12H10N6O3S
Molecular Weight318.32 g/mol
Exact Mass318.05
IUPAC NameN-(5-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCc1ccc2sc(NC(=O)Cn3cnc([N+](=O)[O-])n3)nc2c1
InChIInChI=1S/C12H10N6O3S/c1-7-2-3-9-8(4-7)14-12(22-9)15-10(19)5-17-6-13-11(16-17)18(20)21/h2-4,6H,5H2,1H3,(H,14,15,19)
InChIKeySLRIWGDRQOBIKW-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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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(5-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 5297263) is N-(5-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(5-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(5-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is Cc1ccc2sc(NC(=O)Cn3cnc([N+](=O)[O-])n3)nc2c1.
What is the InChIKey of N-(5-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is SLRIWGDRQOBIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O3S/c1-7-2-3-9-8(4-7)14-12(22-9)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-(5-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(5-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-(5-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 5297263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).