6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide

C10H11N7O3S — CID 136890369

IUPAC6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide
SMILESCc1nnc(Sc2ccc([N+](=O)[O-])c(/C(N)=N/O)n2)n1C
InChIInChI=1S/C10H11N7O3S/c1-5-13-14-10(16(5)2)21-7-4-3-6(17(19)20)8(12-7)9(11)15-18/h3-4,18H,1-2H3,(H2,11,15)
InChIKeyDZKAQRGUZIKOOO-UHFFFAOYSA-N
MW309.31 g/mol
LogP0.67
Rot. Bonds4

About 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide

6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide (PubChem CID 136890369) has the molecular formula C10H11N7O3S and a molecular weight of 309.31 g/mol. Its IUPAC name is 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide.

Molecular Properties

Compound Name6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide
PubChem CID136890369
Molecular FormulaC10H11N7O3S
Molecular Weight309.31 g/mol
Exact Mass309.06
IUPAC Name6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide
SMILESCc1nnc(Sc2ccc([N+](=O)[O-])c(/C(N)=N/O)n2)n1C
InChIInChI=1S/C10H11N7O3S/c1-5-13-14-10(16(5)2)21-7-4-3-6(17(19)20)8(12-7)9(11)15-18/h3-4,18H,1-2H3,(H2,11,15)
InChIKeyDZKAQRGUZIKOOO-UHFFFAOYSA-N
XLogP0.67
TPSA145.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136914251
N'-hydroxy-3-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboximidamide
CID 136890329
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridin-2-amine
CID 80889283
N'-hydroxy-6-(2-methoxyethylsulfanyl)-3-nitropyridine-2-carboximidamide
CID 136967804
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-6-methylpyridine-3-carboximidamide
CID 55223405
1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethanol
CID 63835088
6-ethoxy-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136890257
N'-hydroxy-6-[(6-methyl-3-pyridinyl)oxy]-3-nitropyridine-2-carboximidamide
CID 136890293
6-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136890230
4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 114905121
6-(4-ethylpiperazin-1-yl)-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136768896
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107931097

Frequently Asked Questions

What is the IUPAC name of 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide?
The IUPAC name of 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide (CID 136890369) is 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide.
What is the SMILES notation for 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide?
The canonical SMILES for 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide is Cc1nnc(Sc2ccc([N+](=O)[O-])c(/C(N)=N/O)n2)n1C.
What is the InChIKey of 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide?
The InChIKey is DZKAQRGUZIKOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N7O3S/c1-5-13-14-10(16(5)2)21-7-4-3-6(17(19)20)8(12-7)9(11)15-18/h3-4,18H,1-2H3,(H2,11,15).
What are the key properties of 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide?
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide has a molecular weight of 309.31 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide is sourced from PubChem (CID 136890369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).