4,5-dimethyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3-oxazole

C12H10F3N5OS — CID 35418118

IUPAC4,5-dimethyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3-oxazole
SMILESCc1cc(Sc2nc(C)c(C)o2)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C12H10F3N5OS/c1-5-4-8(22-11-17-6(2)7(3)21-11)20-10(16-5)18-9(19-20)12(13,14)15/h4H,1-3H3
InChIKeyLBZSTRJKUURPLW-UHFFFAOYSA-N
MW329.31 g/mol
LogP3.21
Rot. Bonds2

About 4,5-dimethyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3-oxazole

4,5-dimethyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3-oxazole (PubChem CID 35418118) has the molecular formula C12H10F3N5OS and a molecular weight of 329.31 g/mol. Its IUPAC name is 4,5-dimethyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3-oxazole.

Molecular Properties

Compound Name4,5-dimethyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3-oxazole
PubChem CID35418118
Molecular FormulaC12H10F3N5OS
Molecular Weight329.31 g/mol
Exact Mass329.06
IUPAC Name4,5-dimethyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3-oxazole
SMILESCc1cc(Sc2nc(C)c(C)o2)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C12H10F3N5OS/c1-5-4-8(22-11-17-6(2)7(3)21-11)20-10(16-5)18-9(19-20)12(13,14)15/h4H,1-3H3
InChIKeyLBZSTRJKUURPLW-UHFFFAOYSA-N
XLogP3.21
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3-oxazole?
The IUPAC name of 4,5-dimethyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3-oxazole (CID 35418118) is 4,5-dimethyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3-oxazole.
What is the SMILES notation for 4,5-dimethyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3-oxazole?
The canonical SMILES for 4,5-dimethyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3-oxazole is Cc1cc(Sc2nc(C)c(C)o2)n2nc(C(F)(F)F)nc2n1.
What is the InChIKey of 4,5-dimethyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3-oxazole?
The InChIKey is LBZSTRJKUURPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5OS/c1-5-4-8(22-11-17-6(2)7(3)21-11)20-10(16-5)18-9(19-20)12(13,14)15/h4H,1-3H3.
What are the key properties of 4,5-dimethyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3-oxazole?
4,5-dimethyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3-oxazole has a molecular weight of 329.31 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3-oxazole is sourced from PubChem (CID 35418118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).