5,5-dimethyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-4H-1,2-oxazole

C10H13F3N4O3S — CID 69189400

IUPAC5,5-dimethyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-4H-1,2-oxazole
SMILESCn1nc(C(F)(F)F)nc1CS(=O)(=O)C1=NOC(C)(C)C1
InChIInChI=1S/C10H13F3N4O3S/c1-9(2)4-7(16-20-9)21(18,19)5-6-14-8(10(11,12)13)15-17(6)3/h4-5H2,1-3H3
InChIKeyAEMCSQOUBNBGGR-UHFFFAOYSA-N
MW326.30 g/mol
LogP1.26
Rot. Bonds2

About 5,5-dimethyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-4H-1,2-oxazole

5,5-dimethyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-4H-1,2-oxazole (PubChem CID 69189400) has the molecular formula C10H13F3N4O3S and a molecular weight of 326.30 g/mol. Its IUPAC name is 5,5-dimethyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-4H-1,2-oxazole.

Molecular Properties

Compound Name5,5-dimethyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-4H-1,2-oxazole
PubChem CID69189400
Molecular FormulaC10H13F3N4O3S
Molecular Weight326.30 g/mol
Exact Mass326.07
IUPAC Name5,5-dimethyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-4H-1,2-oxazole
SMILESCn1nc(C(F)(F)F)nc1CS(=O)(=O)C1=NOC(C)(C)C1
InChIInChI=1S/C10H13F3N4O3S/c1-9(2)4-7(16-20-9)21(18,19)5-6-14-8(10(11,12)13)15-17(6)3/h4-5H2,1-3H3
InChIKeyAEMCSQOUBNBGGR-UHFFFAOYSA-N
XLogP1.26
TPSA86.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-4H-1,2-oxazole?
The IUPAC name of 5,5-dimethyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-4H-1,2-oxazole (CID 69189400) is 5,5-dimethyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-4H-1,2-oxazole.
What is the SMILES notation for 5,5-dimethyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-4H-1,2-oxazole?
The canonical SMILES for 5,5-dimethyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-4H-1,2-oxazole is Cn1nc(C(F)(F)F)nc1CS(=O)(=O)C1=NOC(C)(C)C1.
What is the InChIKey of 5,5-dimethyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-4H-1,2-oxazole?
The InChIKey is AEMCSQOUBNBGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O3S/c1-9(2)4-7(16-20-9)21(18,19)5-6-14-8(10(11,12)13)15-17(6)3/h4-5H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-4H-1,2-oxazole?
5,5-dimethyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-4H-1,2-oxazole has a molecular weight of 326.30 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-4H-1,2-oxazole is sourced from PubChem (CID 69189400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).