3-[(5-fluoro-2-methyltriazol-4-yl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole

C9H13FN4O3S — CID 138704974

IUPAC3-[(5-fluoro-2-methyltriazol-4-yl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCn1nc(F)c(CS(=O)(=O)C2=NOC(C)(C)C2)n1
InChIInChI=1S/C9H13FN4O3S/c1-9(2)4-7(13-17-9)18(15,16)5-6-8(10)12-14(3)11-6/h4-5H2,1-3H3
InChIKeyLYUQQPBUEHMDOJ-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.38
Rot. Bonds2

About 3-[(5-fluoro-2-methyltriazol-4-yl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole

3-[(5-fluoro-2-methyltriazol-4-yl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 138704974) has the molecular formula C9H13FN4O3S and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-[(5-fluoro-2-methyltriazol-4-yl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[(5-fluoro-2-methyltriazol-4-yl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
PubChem CID138704974
Molecular FormulaC9H13FN4O3S
Molecular Weight276.29 g/mol
Exact Mass276.07
IUPAC Name3-[(5-fluoro-2-methyltriazol-4-yl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCn1nc(F)c(CS(=O)(=O)C2=NOC(C)(C)C2)n1
InChIInChI=1S/C9H13FN4O3S/c1-9(2)4-7(13-17-9)18(15,16)5-6-8(10)12-14(3)11-6/h4-5H2,1-3H3
InChIKeyLYUQQPBUEHMDOJ-UHFFFAOYSA-N
XLogP0.38
TPSA86.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[(5-fluoro-2-methyltriazol-4-yl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-methyltriazol-4-yl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[(5-fluoro-2-methyltriazol-4-yl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (CID 138704974) is 3-[(5-fluoro-2-methyltriazol-4-yl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[(5-fluoro-2-methyltriazol-4-yl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[(5-fluoro-2-methyltriazol-4-yl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is Cn1nc(F)c(CS(=O)(=O)C2=NOC(C)(C)C2)n1.
What is the InChIKey of 3-[(5-fluoro-2-methyltriazol-4-yl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is LYUQQPBUEHMDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN4O3S/c1-9(2)4-7(13-17-9)18(15,16)5-6-8(10)12-14(3)11-6/h4-5H2,1-3H3.
What are the key properties of 3-[(5-fluoro-2-methyltriazol-4-yl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
3-[(5-fluoro-2-methyltriazol-4-yl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 276.29 g/mol, XLogP of 0.38, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-methyltriazol-4-yl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 138704974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).