N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carboximidamide

C13H12N6OS — CID 104603132

IUPACN'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carboximidamide
SMILESCn1ncnc1Sc1c(/C(N)=N/O)cnc2ccccc12
InChIInChI=1S/C13H12N6OS/c1-19-13(16-7-17-19)21-11-8-4-2-3-5-10(8)15-6-9(11)12(14)18-20/h2-7,20H,1H3,(H2,14,18)
InChIKeyRMLWVSYGPDRULL-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.61
Rot. Bonds3

About N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carboximidamide

N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carboximidamide (PubChem CID 104603132) has the molecular formula C13H12N6OS and a molecular weight of 300.35 g/mol. Its IUPAC name is N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carboximidamide
PubChem CID104603132
Molecular FormulaC13H12N6OS
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC NameN'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carboximidamide
SMILESCn1ncnc1Sc1c(/C(N)=N/O)cnc2ccccc12
InChIInChI=1S/C13H12N6OS/c1-19-13(16-7-17-19)21-11-8-4-2-3-5-10(8)15-6-9(11)12(14)18-20/h2-7,20H,1H3,(H2,14,18)
InChIKeyRMLWVSYGPDRULL-UHFFFAOYSA-N
XLogP1.61
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.61
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-4-(1-methylimidazol-2-yl)sulfanylquinoline-3-carboximidamide
CID 43669930
N'-hydroxy-4-(3-methylbutylsulfanyl)quinoline-3-carboximidamide
CID 107749788
N'-hydroxy-4-methoxyquinoline-3-carboximidamide
CID 43669877
4-[2-(dimethylamino)ethyl-methylamino]-N'-hydroxyquinoline-3-carboximidamide
CID 77017337
N'-hydroxy-4-[methyl(1-methylsulfanylpropan-2-yl)amino]quinoline-3-carboximidamide
CID 115985950
4-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxyquinoline-3-carboximidamide
CID 106669720
4-[butan-2-yl(methyl)amino]-N'-hydroxyquinoline-3-carboximidamide
CID 43669797
3-chloro-N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 113431722
4-butan-2-yloxy-N'-hydroxyquinoline-3-carboximidamide
CID 54944051
4-hexoxy-N'-hydroxyquinoline-3-carboximidamide
CID 43669911
N'-hydroxy-4-(3-hydroxypropoxy)quinoline-3-carboximidamide
CID 43669918
N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carboximidamide
CID 136674901

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carboximidamide?
The IUPAC name of N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carboximidamide (CID 104603132) is N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carboximidamide.
What is the SMILES notation for N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carboximidamide?
The canonical SMILES for N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carboximidamide is Cn1ncnc1Sc1c(/C(N)=N/O)cnc2ccccc12.
What is the InChIKey of N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carboximidamide?
The InChIKey is RMLWVSYGPDRULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6OS/c1-19-13(16-7-17-19)21-11-8-4-2-3-5-10(8)15-6-9(11)12(14)18-20/h2-7,20H,1H3,(H2,14,18).
What are the key properties of N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carboximidamide?
N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carboximidamide has a molecular weight of 300.35 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carboximidamide is sourced from PubChem (CID 104603132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).