4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile

C13H14N4OS — CID 106525323

IUPAC4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile
SMILESCC(C)CSCc1noc(-c2ccnc(C#N)c2)n1
InChIInChI=1S/C13H14N4OS/c1-9(2)7-19-8-12-16-13(18-17-12)10-3-4-15-11(5-10)6-14/h3-5,9H,7-8H2,1-2H3
InChIKeyLJSLZQIKNDJZFN-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.89
Rot. Bonds5

About 4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile

4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile (PubChem CID 106525323) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile
PubChem CID106525323
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile
SMILESCC(C)CSCc1noc(-c2ccnc(C#N)c2)n1
InChIInChI=1S/C13H14N4OS/c1-9(2)7-19-8-12-16-13(18-17-12)10-3-4-15-11(5-10)6-14/h3-5,9H,7-8H2,1-2H3
InChIKeyLJSLZQIKNDJZFN-UHFFFAOYSA-N
XLogP2.89
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile
CID 106525431
4-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile
CID 106526282
4-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile
CID 106523839
4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile
CID 106525481
4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 65136886
4-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile
CID 106525156
4-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile
CID 106526813
4-[3-(5-chloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile
CID 106526177
4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 66064570
1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propan-2-amine
CID 66219467
4-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile
CID 106524634
3-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65138437

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile (CID 106525323) is 4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile is CC(C)CSCc1noc(-c2ccnc(C#N)c2)n1.
What is the InChIKey of 4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile?
The InChIKey is LJSLZQIKNDJZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-9(2)7-19-8-12-16-13(18-17-12)10-3-4-15-11(5-10)6-14/h3-5,9H,7-8H2,1-2H3.
What are the key properties of 4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile?
4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile has a molecular weight of 274.35 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 106525323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).