4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile

C12H7F3N2OS — CID 106922422

IUPAC4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
SMILESCc1coc(Sc2ccc(C#N)c(C(F)(F)F)c2)n1
InChIInChI=1S/C12H7F3N2OS/c1-7-6-18-11(17-7)19-9-3-2-8(5-16)10(4-9)12(13,14)15/h2-4,6H,1H3
InChIKeyPKYAGUYKWFTGRT-UHFFFAOYSA-N
MW284.26 g/mol
LogP4.02
Rot. Bonds2

About 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile

4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 106922422) has the molecular formula C12H7F3N2OS and a molecular weight of 284.26 g/mol. Its IUPAC name is 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
PubChem CID106922422
Molecular FormulaC12H7F3N2OS
Molecular Weight284.26 g/mol
Exact Mass284.02
IUPAC Name4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
SMILESCc1coc(Sc2ccc(C#N)c(C(F)(F)F)c2)n1
InChIInChI=1S/C12H7F3N2OS/c1-7-6-18-11(17-7)19-9-3-2-8(5-16)10(4-9)12(13,14)15/h2-4,6H,1H3
InChIKeyPKYAGUYKWFTGRT-UHFFFAOYSA-N
XLogP4.02
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile (CID 106922422) is 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile is Cc1coc(Sc2ccc(C#N)c(C(F)(F)F)c2)n1.
What is the InChIKey of 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is PKYAGUYKWFTGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2OS/c1-7-6-18-11(17-7)19-9-3-2-8(5-16)10(4-9)12(13,14)15/h2-4,6H,1H3.
What are the key properties of 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile?
4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 284.26 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 106922422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).