2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile

C12H8F3N3OS — CID 106922434

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1nc(Sc2nc(C(F)(F)F)ccc2C#N)oc1C
InChIInChI=1S/C12H8F3N3OS/c1-6-7(2)19-11(17-6)20-10-8(5-16)3-4-9(18-10)12(13,14)15/h3-4H,1-2H3
InChIKeyZKGVDYOUUJRPBF-UHFFFAOYSA-N
MW299.28 g/mol
LogP3.73
Rot. Bonds2

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 106922434) has the molecular formula C12H8F3N3OS and a molecular weight of 299.28 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID106922434
Molecular FormulaC12H8F3N3OS
Molecular Weight299.28 g/mol
Exact Mass299.03
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1nc(Sc2nc(C(F)(F)F)ccc2C#N)oc1C
InChIInChI=1S/C12H8F3N3OS/c1-6-7(2)19-11(17-6)20-10-8(5-16)3-4-9(18-10)12(13,14)15/h3-4H,1-2H3
InChIKeyZKGVDYOUUJRPBF-UHFFFAOYSA-N
XLogP3.73
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]pyridine-3-carbonitrile
CID 100705565
4,5-Dimethyl-2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,3-oxazole
CID 84593435
2-(1,3-Oxazol-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 106922353
2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 106922395
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 106922443
N'-hydroxy-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 106922619
2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 106922838
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 106922875
2-[(6-Fluoro-2-pyridinyl)sulfanyl]-4-methyl-1,3-oxazole
CID 106923415
2-[(6-Fluoro-2-pyridinyl)sulfanyl]-4,5-dimethyl-1,3-oxazole
CID 106923491
2-[[6-Chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4,5-dimethyl-1,3-oxazole
CID 106923518
[2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)-3-pyridinyl]methanamine
CID 106923740

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 106922434) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile is Cc1nc(Sc2nc(C(F)(F)F)ccc2C#N)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is ZKGVDYOUUJRPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3OS/c1-6-7(2)19-11(17-6)20-10-8(5-16)3-4-9(18-10)12(13,14)15/h3-4H,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 299.28 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 106922434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).