4-(4-fluorophenyl)-1-methylsulfonyltriazole

C9H8FN3O2S — CID 125492210

IUPAC4-(4-fluorophenyl)-1-methylsulfonyltriazole
SMILESCS(=O)(=O)n1cc(-c2ccc(F)cc2)nn1
InChIInChI=1S/C9H8FN3O2S/c1-16(14,15)13-6-9(11-12-13)7-2-4-8(10)5-3-7/h2-6H,1H3
InChIKeyCSCHKZBRTBKJLY-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.89
Rot. Bonds2

About 4-(4-fluorophenyl)-1-methylsulfonyltriazole

4-(4-fluorophenyl)-1-methylsulfonyltriazole (PubChem CID 125492210) has the molecular formula C9H8FN3O2S and a molecular weight of 241.25 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-methylsulfonyltriazole.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-methylsulfonyltriazole
PubChem CID125492210
Molecular FormulaC9H8FN3O2S
Molecular Weight241.25 g/mol
Exact Mass241.03
IUPAC Name4-(4-fluorophenyl)-1-methylsulfonyltriazole
SMILESCS(=O)(=O)n1cc(-c2ccc(F)cc2)nn1
InChIInChI=1S/C9H8FN3O2S/c1-16(14,15)13-6-9(11-12-13)7-2-4-8(10)5-3-7/h2-6H,1H3
InChIKeyCSCHKZBRTBKJLY-UHFFFAOYSA-N
XLogP0.89
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-methylsulfonyltriazole?
The IUPAC name of 4-(4-fluorophenyl)-1-methylsulfonyltriazole (CID 125492210) is 4-(4-fluorophenyl)-1-methylsulfonyltriazole.
What is the SMILES notation for 4-(4-fluorophenyl)-1-methylsulfonyltriazole?
The canonical SMILES for 4-(4-fluorophenyl)-1-methylsulfonyltriazole is CS(=O)(=O)n1cc(-c2ccc(F)cc2)nn1.
What is the InChIKey of 4-(4-fluorophenyl)-1-methylsulfonyltriazole?
The InChIKey is CSCHKZBRTBKJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3O2S/c1-16(14,15)13-6-9(11-12-13)7-2-4-8(10)5-3-7/h2-6H,1H3.
What are the key properties of 4-(4-fluorophenyl)-1-methylsulfonyltriazole?
4-(4-fluorophenyl)-1-methylsulfonyltriazole has a molecular weight of 241.25 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-methylsulfonyltriazole is sourced from PubChem (CID 125492210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).