N'-ethoxy-5-methylsulfonyl-6-(5-methyl-2H-triazol-4-yl)pyridine-2-carboximidamide

C12H16N6O3S — CID 169261983

IUPACN'-ethoxy-5-methylsulfonyl-6-(5-methyl-2H-triazol-4-yl)pyridine-2-carboximidamide
SMILESCCO/N=C(\N)c1ccc(S(C)(=O)=O)c(-c2n[nH]nc2C)n1
InChIInChI=1S/C12H16N6O3S/c1-4-21-17-12(13)8-5-6-9(22(3,19)20)11(14-8)10-7(2)15-18-16-10/h5-6H,4H2,1-3H3,(H2,13,17)(H,15,16,18)
InChIKeyNCSRKBIGXBXEGI-UHFFFAOYSA-N
MW324.37 g/mol
LogP0.24
Rot. Bonds5

About N'-ethoxy-5-methylsulfonyl-6-(5-methyl-2H-triazol-4-yl)pyridine-2-carboximidamide

N'-ethoxy-5-methylsulfonyl-6-(5-methyl-2H-triazol-4-yl)pyridine-2-carboximidamide (PubChem CID 169261983) has the molecular formula C12H16N6O3S and a molecular weight of 324.37 g/mol. Its IUPAC name is N'-ethoxy-5-methylsulfonyl-6-(5-methyl-2H-triazol-4-yl)pyridine-2-carboximidamide.

Molecular Properties

Compound NameN'-ethoxy-5-methylsulfonyl-6-(5-methyl-2H-triazol-4-yl)pyridine-2-carboximidamide
PubChem CID169261983
Molecular FormulaC12H16N6O3S
Molecular Weight324.37 g/mol
Exact Mass324.10
IUPAC NameN'-ethoxy-5-methylsulfonyl-6-(5-methyl-2H-triazol-4-yl)pyridine-2-carboximidamide
SMILESCCO/N=C(\N)c1ccc(S(C)(=O)=O)c(-c2n[nH]nc2C)n1
InChIInChI=1S/C12H16N6O3S/c1-4-21-17-12(13)8-5-6-9(22(3,19)20)11(14-8)10-7(2)15-18-16-10/h5-6H,4H2,1-3H3,(H2,13,17)(H,15,16,18)
InChIKeyNCSRKBIGXBXEGI-UHFFFAOYSA-N
XLogP0.24
TPSA136.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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'-ethoxy-5-methylsulfonyl-6-(5-methyl-2H-triazol-4-yl)pyridine-2-carboximidamide?
The IUPAC name of N'-ethoxy-5-methylsulfonyl-6-(5-methyl-2H-triazol-4-yl)pyridine-2-carboximidamide (CID 169261983) is N'-ethoxy-5-methylsulfonyl-6-(5-methyl-2H-triazol-4-yl)pyridine-2-carboximidamide.
What is the SMILES notation for N'-ethoxy-5-methylsulfonyl-6-(5-methyl-2H-triazol-4-yl)pyridine-2-carboximidamide?
The canonical SMILES for N'-ethoxy-5-methylsulfonyl-6-(5-methyl-2H-triazol-4-yl)pyridine-2-carboximidamide is CCO/N=C(\N)c1ccc(S(C)(=O)=O)c(-c2n[nH]nc2C)n1.
What is the InChIKey of N'-ethoxy-5-methylsulfonyl-6-(5-methyl-2H-triazol-4-yl)pyridine-2-carboximidamide?
The InChIKey is NCSRKBIGXBXEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O3S/c1-4-21-17-12(13)8-5-6-9(22(3,19)20)11(14-8)10-7(2)15-18-16-10/h5-6H,4H2,1-3H3,(H2,13,17)(H,15,16,18).
What are the key properties of N'-ethoxy-5-methylsulfonyl-6-(5-methyl-2H-triazol-4-yl)pyridine-2-carboximidamide?
N'-ethoxy-5-methylsulfonyl-6-(5-methyl-2H-triazol-4-yl)pyridine-2-carboximidamide has a molecular weight of 324.37 g/mol, XLogP of 0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethoxy-5-methylsulfonyl-6-(5-methyl-2H-triazol-4-yl)pyridine-2-carboximidamide is sourced from PubChem (CID 169261983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).