3-[4-(2-methylsulfanylpyrimidin-5-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

C15H12F3N3O2S — CID 155414103

IUPAC3-[4-(2-methylsulfanylpyrimidin-5-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESCSc1ncc(-c2ccc(C3=NOC(O)(C(F)(F)F)C3)cc2)cn1
InChIInChI=1S/C15H12F3N3O2S/c1-24-13-19-7-11(8-20-13)9-2-4-10(5-3-9)12-6-14(22,23-21-12)15(16,17)18/h2-5,7-8,22H,6H2,1H3
InChIKeyHHXQPHUGNKVHME-UHFFFAOYSA-N
MW355.34 g/mol
LogP3.24
Rot. Bonds3

About 3-[4-(2-methylsulfanylpyrimidin-5-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

3-[4-(2-methylsulfanylpyrimidin-5-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (PubChem CID 155414103) has the molecular formula C15H12F3N3O2S and a molecular weight of 355.34 g/mol. Its IUPAC name is 3-[4-(2-methylsulfanylpyrimidin-5-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name3-[4-(2-methylsulfanylpyrimidin-5-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
PubChem CID155414103
Molecular FormulaC15H12F3N3O2S
Molecular Weight355.34 g/mol
Exact Mass355.06
IUPAC Name3-[4-(2-methylsulfanylpyrimidin-5-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESCSc1ncc(-c2ccc(C3=NOC(O)(C(F)(F)F)C3)cc2)cn1
InChIInChI=1S/C15H12F3N3O2S/c1-24-13-19-7-11(8-20-13)9-2-4-10(5-3-9)12-6-14(22,23-21-12)15(16,17)18/h2-5,7-8,22H,6H2,1H3
InChIKeyHHXQPHUGNKVHME-UHFFFAOYSA-N
XLogP3.24
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylsulfanylpyrimidin-5-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The IUPAC name of 3-[4-(2-methylsulfanylpyrimidin-5-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (CID 155414103) is 3-[4-(2-methylsulfanylpyrimidin-5-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 3-[4-(2-methylsulfanylpyrimidin-5-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The canonical SMILES for 3-[4-(2-methylsulfanylpyrimidin-5-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is CSc1ncc(-c2ccc(C3=NOC(O)(C(F)(F)F)C3)cc2)cn1.
What is the InChIKey of 3-[4-(2-methylsulfanylpyrimidin-5-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The InChIKey is HHXQPHUGNKVHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O2S/c1-24-13-19-7-11(8-20-13)9-2-4-10(5-3-9)12-6-14(22,23-21-12)15(16,17)18/h2-5,7-8,22H,6H2,1H3.
What are the key properties of 3-[4-(2-methylsulfanylpyrimidin-5-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
3-[4-(2-methylsulfanylpyrimidin-5-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol has a molecular weight of 355.34 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylsulfanylpyrimidin-5-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 155414103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).