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

C9H10F4N4O3S — CID 129152954

IUPAC3-[fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole
SMILESCC1(C)CC(S(=O)(=O)C(F)c2n[nH]nc2C(F)(F)F)=NO1
InChIInChI=1S/C9H10F4N4O3S/c1-8(2)3-4(16-20-8)21(18,19)7(10)5-6(9(11,12)13)15-17-14-5/h7H,3H2,1-2H3,(H,14,15,17)
InChIKeyININIRXNIPJHAK-UHFFFAOYSA-N
MW330.26 g/mol
LogP1.72
Rot. Bonds2

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

3-[fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 129152954) has the molecular formula C9H10F4N4O3S and a molecular weight of 330.26 g/mol. Its IUPAC name is 3-[fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole
PubChem CID129152954
Molecular FormulaC9H10F4N4O3S
Molecular Weight330.26 g/mol
Exact Mass330.04
IUPAC Name3-[fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole
SMILESCC1(C)CC(S(=O)(=O)C(F)c2n[nH]nc2C(F)(F)F)=NO1
InChIInChI=1S/C9H10F4N4O3S/c1-8(2)3-4(16-20-8)21(18,19)7(10)5-6(9(11,12)13)15-17-14-5/h7H,3H2,1-2H3,(H,14,15,17)
InChIKeyININIRXNIPJHAK-UHFFFAOYSA-N
XLogP1.72
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole (CID 129152954) is 3-[fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole is CC1(C)CC(S(=O)(=O)C(F)c2n[nH]nc2C(F)(F)F)=NO1.
What is the InChIKey of 3-[fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is ININIRXNIPJHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F4N4O3S/c1-8(2)3-4(16-20-8)21(18,19)7(10)5-6(9(11,12)13)15-17-14-5/h7H,3H2,1-2H3,(H,14,15,17).
What are the key properties of 3-[fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole?
3-[fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 330.26 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 129152954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).