N'-hydroxy-3-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboximidamide

C8H7N7O3S — CID 136890329

IUPACN'-hydroxy-3-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboximidamide
SMILESN/C(=N/O)c1nc(Sc2ncn[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H7N7O3S/c9-7(14-16)6-4(15(17)18)1-2-5(12-6)19-8-10-3-11-13-8/h1-3,16H,(H2,9,14)(H,10,11,13)
InChIKeyVRHJWFBWLYDYDZ-UHFFFAOYSA-N
MW281.26 g/mol
LogP0.35
Rot. Bonds4

About N'-hydroxy-3-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboximidamide

N'-hydroxy-3-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboximidamide (PubChem CID 136890329) has the molecular formula C8H7N7O3S and a molecular weight of 281.26 g/mol. Its IUPAC name is N'-hydroxy-3-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboximidamide
PubChem CID136890329
Molecular FormulaC8H7N7O3S
Molecular Weight281.26 g/mol
Exact Mass281.03
IUPAC NameN'-hydroxy-3-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboximidamide
SMILESN/C(=N/O)c1nc(Sc2ncn[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H7N7O3S/c9-7(14-16)6-4(15(17)18)1-2-5(12-6)19-8-10-3-11-13-8/h1-3,16H,(H2,9,14)(H,10,11,13)
InChIKeyVRHJWFBWLYDYDZ-UHFFFAOYSA-N
XLogP0.35
TPSA156.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136890369
6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136914251
N'-hydroxy-6-(2-methoxyethylsulfanyl)-3-nitropyridine-2-carboximidamide
CID 136967804
6-ethoxy-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136890257
4-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 82784315
2-[(E)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]guanidine
CID 98005258
N'-hydroxy-6-[(6-methyl-3-pyridinyl)oxy]-3-nitropyridine-2-carboximidamide
CID 136890293
6-cyclobutyloxy-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136967800
5-(2-chloro-6-nitrophenyl)sulfanyl-1H-1,2,4-triazole
CID 56772708
6-(4-ethylpiperazin-1-yl)-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136768896
N'-hydroxy-3-nitro-6-(4,4,4-trifluorobutoxy)pyridine-2-carboximidamide
CID 136890310
N'-hydroxy-6-(3-methylcyclohexyl)oxy-3-nitropyridine-2-carboximidamide
CID 136890275

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboximidamide?
The IUPAC name of N'-hydroxy-3-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboximidamide (CID 136890329) is N'-hydroxy-3-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboximidamide.
What is the SMILES notation for N'-hydroxy-3-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboximidamide?
The canonical SMILES for N'-hydroxy-3-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboximidamide is N/C(=N/O)c1nc(Sc2ncn[nH]2)ccc1[N+](=O)[O-].
What is the InChIKey of N'-hydroxy-3-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboximidamide?
The InChIKey is VRHJWFBWLYDYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N7O3S/c9-7(14-16)6-4(15(17)18)1-2-5(12-6)19-8-10-3-11-13-8/h1-3,16H,(H2,9,14)(H,10,11,13).
What are the key properties of N'-hydroxy-3-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboximidamide?
N'-hydroxy-3-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboximidamide has a molecular weight of 281.26 g/mol, XLogP of 0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboximidamide is sourced from PubChem (CID 136890329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).