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

C12H10N6OS — CID 77034316

IUPACN'-hydroxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinoline-3-carboximidamide
SMILESNC(=NO)c1cc2ccccc2nc1Sc1ncn[nH]1
InChIInChI=1S/C12H10N6OS/c13-10(18-19)8-5-7-3-1-2-4-9(7)16-11(8)20-12-14-6-15-17-12/h1-6,19H,(H2,13,18)(H,14,15,17)
InChIKeyPBYZCSXJGUAGTO-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.60
Rot. Bonds3

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

N'-hydroxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinoline-3-carboximidamide (PubChem CID 77034316) has the molecular formula C12H10N6OS and a molecular weight of 286.32 g/mol. Its IUPAC name is N'-hydroxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinoline-3-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinoline-3-carboximidamide
PubChem CID77034316
Molecular FormulaC12H10N6OS
Molecular Weight286.32 g/mol
Exact Mass286.06
IUPAC NameN'-hydroxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinoline-3-carboximidamide
SMILESNC(=NO)c1cc2ccccc2nc1Sc1ncn[nH]1
InChIInChI=1S/C12H10N6OS/c13-10(18-19)8-5-7-3-1-2-4-9(7)16-11(8)20-12-14-6-15-17-12/h1-6,19H,(H2,13,18)(H,14,15,17)
InChIKeyPBYZCSXJGUAGTO-UHFFFAOYSA-N
XLogP1.60
TPSA113.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

N'-hydroxy-2-thiophen-2-ylsulfanylquinoline-3-carboximidamide
CID 77025114
N'-hydroxy-2-(2-methylbutylsulfanyl)quinoline-3-carboximidamide
CID 107749761
2-(cyclopentylmethylsulfanyl)-N'-hydroxyquinoline-3-carboximidamide
CID 77034247
N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide
CID 43321006
N'-hydroxy-6-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboximidamide
CID 136678332
2-fluoro-N'-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide
CID 107118354
N'-hydroxy-2-(2,2,2-trifluoroethoxy)quinoline-3-carboximidamide
CID 77025099
N'-hydroxy-2-[(2-methylpropan-2-yl)oxy]quinoline-3-carboximidamide
CID 77034292
2-(diethylamino)-N'-hydroxyquinoline-3-carboximidamide
CID 77034239
N'-hydroxy-3-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboximidamide
CID 136890329
2-cyclobutyloxy-N'-hydroxyquinoline-3-carboximidamide
CID 77034279
N'-hydroxy-2-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide
CID 77065947

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinoline-3-carboximidamide?
The IUPAC name of N'-hydroxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinoline-3-carboximidamide (CID 77034316) is N'-hydroxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinoline-3-carboximidamide.
What is the SMILES notation for N'-hydroxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinoline-3-carboximidamide?
The canonical SMILES for N'-hydroxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinoline-3-carboximidamide is NC(=NO)c1cc2ccccc2nc1Sc1ncn[nH]1.
What is the InChIKey of N'-hydroxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinoline-3-carboximidamide?
The InChIKey is PBYZCSXJGUAGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6OS/c13-10(18-19)8-5-7-3-1-2-4-9(7)16-11(8)20-12-14-6-15-17-12/h1-6,19H,(H2,13,18)(H,14,15,17).
What are the key properties of N'-hydroxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinoline-3-carboximidamide?
N'-hydroxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinoline-3-carboximidamide has a molecular weight of 286.32 g/mol, XLogP of 1.60, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinoline-3-carboximidamide is sourced from PubChem (CID 77034316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).