2-amino-2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanenitrile

C11H13N5S — CID 62850185

IUPAC2-amino-2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanenitrile
SMILESCC(N)(C#N)CCSc1nnc2ccccn12
InChIInChI=1S/C11H13N5S/c1-11(13,8-12)5-7-17-10-15-14-9-4-2-3-6-16(9)10/h2-4,6H,5,7,13H2,1H3
InChIKeyDWLLWCGQGFLVNW-UHFFFAOYSA-N
MW247.33 g/mol
LogP1.45
Rot. Bonds4

About 2-amino-2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanenitrile

2-amino-2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanenitrile (PubChem CID 62850185) has the molecular formula C11H13N5S and a molecular weight of 247.33 g/mol. Its IUPAC name is 2-amino-2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanenitrile.

Molecular Properties

Compound Name2-amino-2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanenitrile
PubChem CID62850185
Molecular FormulaC11H13N5S
Molecular Weight247.33 g/mol
Exact Mass247.09
IUPAC Name2-amino-2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanenitrile
SMILESCC(N)(C#N)CCSc1nnc2ccccn12
InChIInChI=1S/C11H13N5S/c1-11(13,8-12)5-7-17-10-15-14-9-4-2-3-6-16(9)10/h2-4,6H,5,7,13H2,1H3
InChIKeyDWLLWCGQGFLVNW-UHFFFAOYSA-N
XLogP1.45
TPSA80.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N'-hydroxy-2,2-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide
CID 77062459
2-amino-2-methyl-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pentanoic acid
CID 62850363
2-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanenitrile
CID 63054977
5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pentanenitrile
CID 60626204
2-methyl-2-(methylamino)-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pentan-1-ol
CID 64808604
2-(ethylamino)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanamide
CID 62848602
N-(2-cyano-3-methylbutan-2-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 5114948
3-(3-bromo-2,2-dimethylpropyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine
CID 65000023
2-(propylamino)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanenitrile
CID 63054624
(2S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine
CID 104889221
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanenitrile?
The IUPAC name of 2-amino-2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanenitrile (CID 62850185) is 2-amino-2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanenitrile.
What is the SMILES notation for 2-amino-2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanenitrile?
The canonical SMILES for 2-amino-2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanenitrile is CC(N)(C#N)CCSc1nnc2ccccn12.
What is the InChIKey of 2-amino-2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanenitrile?
The InChIKey is DWLLWCGQGFLVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5S/c1-11(13,8-12)5-7-17-10-15-14-9-4-2-3-6-16(9)10/h2-4,6H,5,7,13H2,1H3.
What are the key properties of 2-amino-2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanenitrile?
2-amino-2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanenitrile has a molecular weight of 247.33 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanenitrile is sourced from PubChem (CID 62850185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).