2-methyl-3-[3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propanenitrile

C12H12N4O — CID 106526560

IUPAC2-methyl-3-[3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propanenitrile
SMILESCc1cnccc1-c1noc(CC(C)C#N)n1
InChIInChI=1S/C12H12N4O/c1-8(6-13)5-11-15-12(16-17-11)10-3-4-14-7-9(10)2/h3-4,7-8H,5H2,1-2H3
InChIKeyNWGNYNWPKMVVQK-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.14
Rot. Bonds3

About 2-methyl-3-[3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propanenitrile

2-methyl-3-[3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propanenitrile (PubChem CID 106526560) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-methyl-3-[3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-[3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propanenitrile
PubChem CID106526560
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name2-methyl-3-[3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propanenitrile
SMILESCc1cnccc1-c1noc(CC(C)C#N)n1
InChIInChI=1S/C12H12N4O/c1-8(6-13)5-11-15-12(16-17-11)10-3-4-14-7-9(10)2/h3-4,7-8H,5H2,1-2H3
InChIKeyNWGNYNWPKMVVQK-UHFFFAOYSA-N
XLogP2.14
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
CID 106526095
2-methyl-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propanenitrile
CID 106523990
2-methyl-3-[3-(1,3-thiazol-5-yl)-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106526114
3-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
CID 106526680
3-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
CID 136770721
(1S)-1-[3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104899860
3-[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
CID 106526135
3-[3-(3-bromoquinolin-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
CID 106526104
O-[[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]hydroxylamine
CID 114876733
2-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
CID 114876703
4-[3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136770953
1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 43358487

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propanenitrile?
The IUPAC name of 2-methyl-3-[3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propanenitrile (CID 106526560) is 2-methyl-3-[3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propanenitrile.
What is the SMILES notation for 2-methyl-3-[3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propanenitrile?
The canonical SMILES for 2-methyl-3-[3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propanenitrile is Cc1cnccc1-c1noc(CC(C)C#N)n1.
What is the InChIKey of 2-methyl-3-[3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propanenitrile?
The InChIKey is NWGNYNWPKMVVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-8(6-13)5-11-15-12(16-17-11)10-3-4-14-7-9(10)2/h3-4,7-8H,5H2,1-2H3.
What are the key properties of 2-methyl-3-[3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propanenitrile?
2-methyl-3-[3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propanenitrile has a molecular weight of 228.25 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propanenitrile is sourced from PubChem (CID 106526560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).