N'-hydroxy-2,2-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide

C12H17N5OS — CID 77062459

IUPACN'-hydroxy-2,2-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide
SMILESCC(C)(CCSc1nnc2ccccn12)C(N)=NO
InChIInChI=1S/C12H17N5OS/c1-12(2,10(13)16-18)6-8-19-11-15-14-9-5-3-4-7-17(9)11/h3-5,7,18H,6,8H2,1-2H3,(H2,13,16)
InChIKeyDJBSQYZEHOCVHH-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.98
Rot. Bonds5

About N'-hydroxy-2,2-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide

N'-hydroxy-2,2-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide (PubChem CID 77062459) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is N'-hydroxy-2,2-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2,2-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide
PubChem CID77062459
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC NameN'-hydroxy-2,2-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide
SMILESCC(C)(CCSc1nnc2ccccn12)C(N)=NO
InChIInChI=1S/C12H17N5OS/c1-12(2,10(13)16-18)6-8-19-11-15-14-9-5-3-4-7-17(9)11/h3-5,7,18H,6,8H2,1-2H3,(H2,13,16)
InChIKeyDJBSQYZEHOCVHH-UHFFFAOYSA-N
XLogP1.98
TPSA88.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.98
H-Bond Donors ≤ 52
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

2-amino-2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanenitrile
CID 62850185
N'-hydroxy-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide
CID 55126543
2-methyl-2-(methylamino)-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pentan-1-ol
CID 64808604
2-amino-2-methyl-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pentanoic acid
CID 62850363
2-(ethylamino)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanamide
CID 62848602
3-(3-bromo-2,2-dimethylpropyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine
CID 65000023
3-(2-piperidin-4-ylethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 105061340
3-(2-azidoethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 55209832
2,3-dimethyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-ol
CID 114399591
methyl 3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate
CID 15627151
4-fluoro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]aniline
CID 62850910
2-methyl-2-(methylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 62851071

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2,2-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide?
The IUPAC name of N'-hydroxy-2,2-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide (CID 77062459) is N'-hydroxy-2,2-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide.
What is the SMILES notation for N'-hydroxy-2,2-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide?
The canonical SMILES for N'-hydroxy-2,2-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide is CC(C)(CCSc1nnc2ccccn12)C(N)=NO.
What is the InChIKey of N'-hydroxy-2,2-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide?
The InChIKey is DJBSQYZEHOCVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-12(2,10(13)16-18)6-8-19-11-15-14-9-5-3-4-7-17(9)11/h3-5,7,18H,6,8H2,1-2H3,(H2,13,16).
What are the key properties of N'-hydroxy-2,2-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide?
N'-hydroxy-2,2-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide has a molecular weight of 279.37 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2,2-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide is sourced from PubChem (CID 77062459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).