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

C16H12N4O3S — CID 167910959

IUPAC2-methyl-5-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyridine-3-carbonitrile
SMILESCc1ncc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)no2)cc1C#N
InChIInChI=1S/C16H12N4O3S/c1-10-12(8-17)7-13(9-18-10)16-19-15(20-23-16)11-3-5-14(6-4-11)24(2,21)22/h3-7,9H,1-2H3
InChIKeyMGZCABMAGFDXIV-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.38
Rot. Bonds3

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

2-methyl-5-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyridine-3-carbonitrile (PubChem CID 167910959) has the molecular formula C16H12N4O3S and a molecular weight of 340.36 g/mol. Its IUPAC name is 2-methyl-5-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-methyl-5-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyridine-3-carbonitrile
PubChem CID167910959
Molecular FormulaC16H12N4O3S
Molecular Weight340.36 g/mol
Exact Mass340.06
IUPAC Name2-methyl-5-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyridine-3-carbonitrile
SMILESCc1ncc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)no2)cc1C#N
InChIInChI=1S/C16H12N4O3S/c1-10-12(8-17)7-13(9-18-10)16-19-15(20-23-16)11-3-5-14(6-4-11)24(2,21)22/h3-7,9H,1-2H3
InChIKeyMGZCABMAGFDXIV-UHFFFAOYSA-N
XLogP2.38
TPSA109.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-5-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]pyridine-3-carbonitrile
CID 155969690
5-(4-chlorophenyl)-2-methylpyridine-3-carbonitrile
CID 13079832
5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole
CID 119041784
5-(4-methylsulfonylphenyl)-3-(1,2-oxazol-3-yl)-1,2,4-oxadiazole
CID 136531296
3-(4-methylphenyl)-5-[(4-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole
CID 78803769
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
5-chloro-3-(4-methylsulfonylphenyl)-1,2-oxazole
CID 70025609
4-(dimethylamino)-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile
CID 71579414
2-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]benzonitrile
CID 123793493
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
3-methyl-5-(4-methylsulfonylphenyl)-1,2-oxazole
CID 116868966
2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-carbonitrile
CID 106524025

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-methyl-5-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyridine-3-carbonitrile (CID 167910959) is 2-methyl-5-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-methyl-5-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-methyl-5-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyridine-3-carbonitrile is Cc1ncc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)no2)cc1C#N.
What is the InChIKey of 2-methyl-5-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyridine-3-carbonitrile?
The InChIKey is MGZCABMAGFDXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3S/c1-10-12(8-17)7-13(9-18-10)16-19-15(20-23-16)11-3-5-14(6-4-11)24(2,21)22/h3-7,9H,1-2H3.
What are the key properties of 2-methyl-5-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyridine-3-carbonitrile?
2-methyl-5-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyridine-3-carbonitrile has a molecular weight of 340.36 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 167910959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).