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

C10H12F4N4O3S — CID 58352568

IUPAC3-[fluoro-[2-methyl-5-(trifluoromethyl)triazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole
SMILESCn1nc(C(F)S(=O)(=O)C2=NOC(C)(C)C2)c(C(F)(F)F)n1
InChIInChI=1S/C10H12F4N4O3S/c1-9(2)4-5(17-21-9)22(19,20)8(11)6-7(10(12,13)14)16-18(3)15-6/h8H,4H2,1-3H3
InChIKeyYXKOTMKSUGABDT-UHFFFAOYSA-N
MW344.29 g/mol
LogP1.73
Rot. Bonds2

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

3-[fluoro-[2-methyl-5-(trifluoromethyl)triazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 58352568) has the molecular formula C10H12F4N4O3S and a molecular weight of 344.29 g/mol. Its IUPAC name is 3-[fluoro-[2-methyl-5-(trifluoromethyl)triazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[fluoro-[2-methyl-5-(trifluoromethyl)triazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole
PubChem CID58352568
Molecular FormulaC10H12F4N4O3S
Molecular Weight344.29 g/mol
Exact Mass344.06
IUPAC Name3-[fluoro-[2-methyl-5-(trifluoromethyl)triazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole
SMILESCn1nc(C(F)S(=O)(=O)C2=NOC(C)(C)C2)c(C(F)(F)F)n1
InChIInChI=1S/C10H12F4N4O3S/c1-9(2)4-5(17-21-9)22(19,20)8(11)6-7(10(12,13)14)16-18(3)15-6/h8H,4H2,1-3H3
InChIKeyYXKOTMKSUGABDT-UHFFFAOYSA-N
XLogP1.73
TPSA86.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[fluoro-[2-methyl-5-(trifluoromethyl)triazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[fluoro-[2-methyl-5-(trifluoromethyl)triazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole (CID 58352568) is 3-[fluoro-[2-methyl-5-(trifluoromethyl)triazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[fluoro-[2-methyl-5-(trifluoromethyl)triazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[fluoro-[2-methyl-5-(trifluoromethyl)triazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole is Cn1nc(C(F)S(=O)(=O)C2=NOC(C)(C)C2)c(C(F)(F)F)n1.
What is the InChIKey of 3-[fluoro-[2-methyl-5-(trifluoromethyl)triazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is YXKOTMKSUGABDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F4N4O3S/c1-9(2)4-5(17-21-9)22(19,20)8(11)6-7(10(12,13)14)16-18(3)15-6/h8H,4H2,1-3H3.
What are the key properties of 3-[fluoro-[2-methyl-5-(trifluoromethyl)triazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole?
3-[fluoro-[2-methyl-5-(trifluoromethyl)triazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 344.29 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[fluoro-[2-methyl-5-(trifluoromethyl)triazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 58352568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).