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

C10H13N5OS — CID 76950750

IUPACN'-hydroxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide
SMILESCC(CC(N)=NO)Sc1nnc2ccccn12
InChIInChI=1S/C10H13N5OS/c1-7(6-8(11)14-16)17-10-13-12-9-4-2-3-5-15(9)10/h2-5,7,16H,6H2,1H3,(H2,11,14)
InChIKeyQVVDQOJESOKTQD-UHFFFAOYSA-N
MW251.32 g/mol
LogP1.35
Rot. Bonds4

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

N'-hydroxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide (PubChem CID 76950750) has the molecular formula C10H13N5OS and a molecular weight of 251.32 g/mol. Its IUPAC name is N'-hydroxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide
PubChem CID76950750
Molecular FormulaC10H13N5OS
Molecular Weight251.32 g/mol
Exact Mass251.08
IUPAC NameN'-hydroxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide
SMILESCC(CC(N)=NO)Sc1nnc2ccccn12
InChIInChI=1S/C10H13N5OS/c1-7(6-8(11)14-16)17-10-13-12-9-4-2-3-5-15(9)10/h2-5,7,16H,6H2,1H3,(H2,11,14)
InChIKeyQVVDQOJESOKTQD-UHFFFAOYSA-N
XLogP1.35
TPSA88.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.32
LogP ≤ 51.35
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

3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanoic acid
CID 62849275
4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pentanoic acid
CID 55126924
N'-hydroxy-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide
CID 55126543
N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]pentan-3-amine
CID 62850021
methyl 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate
CID 60626209
(2S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine
CID 104889221
N-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine
CID 64632580
ethyl 2-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetate
CID 79357243
(2R)-N-carbamoyl-3-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanamide
CID 7888908
N'-hydroxy-2,2-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide
CID 77062459
(2S)-N-carbamoyl-3-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanamide
CID 7888906
(1R)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanol
CID 55238535

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide?
The IUPAC name of N'-hydroxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide (CID 76950750) is N'-hydroxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide.
What is the SMILES notation for N'-hydroxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide?
The canonical SMILES for N'-hydroxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide is CC(CC(N)=NO)Sc1nnc2ccccn12.
What is the InChIKey of N'-hydroxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide?
The InChIKey is QVVDQOJESOKTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5OS/c1-7(6-8(11)14-16)17-10-13-12-9-4-2-3-5-15(9)10/h2-5,7,16H,6H2,1H3,(H2,11,14).
What are the key properties of N'-hydroxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide?
N'-hydroxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide has a molecular weight of 251.32 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide is sourced from PubChem (CID 76950750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).