2-[5-(1,3-benzothiazol-7-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;formic acid

C17H17N7O3S — CID 163340605

IUPAC2-[5-(1,3-benzothiazol-7-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;formic acid
SMILESCNC(=O)Cc1nc(-c2cccc3ncsc23)n(-c2ccnn2C)n1.O=CO
InChIInChI=1S/C16H15N7OS.CH2O2/c1-17-13(24)8-12-20-16(23(21-12)14-6-7-19-22(14)2)10-4-3-5-11-15(10)25-9-18-11;2-1-3/h3-7,9H,8H2,1-2H3,(H,17,24);1H,(H,2,3)
InChIKeyAWOQJALWGMGSAI-UHFFFAOYSA-N
MW399.44 g/mol
LogP1.27
Rot. Bonds4

About 2-[5-(1,3-benzothiazol-7-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;formic acid

2-[5-(1,3-benzothiazol-7-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;formic acid (PubChem CID 163340605) has the molecular formula C17H17N7O3S and a molecular weight of 399.44 g/mol. Its IUPAC name is 2-[5-(1,3-benzothiazol-7-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;formic acid.

Molecular Properties

Compound Name2-[5-(1,3-benzothiazol-7-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;formic acid
PubChem CID163340605
Molecular FormulaC17H17N7O3S
Molecular Weight399.44 g/mol
Exact Mass399.11
IUPAC Name2-[5-(1,3-benzothiazol-7-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;formic acid
SMILESCNC(=O)Cc1nc(-c2cccc3ncsc23)n(-c2ccnn2C)n1.O=CO
InChIInChI=1S/C16H15N7OS.CH2O2/c1-17-13(24)8-12-20-16(23(21-12)14-6-7-19-22(14)2)10-4-3-5-11-15(10)25-9-18-11;2-1-3/h3-7,9H,8H2,1-2H3,(H,17,24);1H,(H,2,3)
InChIKeyAWOQJALWGMGSAI-UHFFFAOYSA-N
XLogP1.27
TPSA127.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-[1-(2-methylpyrazol-3-yl)-5-(1-methylpyrrolo[2,3-b]pyridin-6-yl)-1,2,4-triazol-3-yl]acetamide
CID 156585119
N-methyl-2-[1-(2-methylpyrazol-3-yl)-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,2,4-triazol-3-yl]acetamide
CID 146038175
2-[5-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]acetamide
CID 138386353
2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]acetamide
CID 146040606
2-[5-(3,5-dimethylimidazol-4-yl)-1-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-N-methylacetamide
CID 155505274
2-[5-(2H-benzotriazol-4-yl)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-methylacetamide
CID 146040047
7-(1,7-dimethylpyrazolo[4,5-b]pyridin-5-yl)-1,3-benzothiazole
CID 169414553
N-methyl-2-[1-(1-methylpyrazol-4-yl)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1,2,4-triazol-3-yl]acetamide
CID 138384694
methyl 2-(1,3-benzothiazol-7-yl)acetate
CID 162379786
N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-7-carboxamide;hydrochloride
CID 140822101
2-[2-(1,3-benzothiazol-7-yl)-4-methylquinolin-8-yl]-N,N-dimethylacetamide
CID 169414867
2-[1-benzyl-5-(1-tert-butylpyrrol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide
CID 157019331

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzothiazol-7-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;formic acid?
The IUPAC name of 2-[5-(1,3-benzothiazol-7-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;formic acid (CID 163340605) is 2-[5-(1,3-benzothiazol-7-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;formic acid.
What is the SMILES notation for 2-[5-(1,3-benzothiazol-7-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;formic acid?
The canonical SMILES for 2-[5-(1,3-benzothiazol-7-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;formic acid is CNC(=O)Cc1nc(-c2cccc3ncsc23)n(-c2ccnn2C)n1.O=CO.
What is the InChIKey of 2-[5-(1,3-benzothiazol-7-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;formic acid?
The InChIKey is AWOQJALWGMGSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7OS.CH2O2/c1-17-13(24)8-12-20-16(23(21-12)14-6-7-19-22(14)2)10-4-3-5-11-15(10)25-9-18-11;2-1-3/h3-7,9H,8H2,1-2H3,(H,17,24);1H,(H,2,3).
What are the key properties of 2-[5-(1,3-benzothiazol-7-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;formic acid?
2-[5-(1,3-benzothiazol-7-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;formic acid has a molecular weight of 399.44 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzothiazol-7-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;formic acid is sourced from PubChem (CID 163340605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).