1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]triazole

C10H8F3N3O2S — CID 53483046

IUPAC1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]triazole
SMILESCS(=O)(=O)n1cc(-c2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C10H8F3N3O2S/c1-19(17,18)16-6-9(14-15-16)7-2-4-8(5-3-7)10(11,12)13/h2-6H,1H3
InChIKeyXWFGWDHSUPEBPS-UHFFFAOYSA-N
MW291.25 g/mol
LogP1.77
Rot. Bonds2

About 1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]triazole

1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]triazole (PubChem CID 53483046) has the molecular formula C10H8F3N3O2S and a molecular weight of 291.25 g/mol. Its IUPAC name is 1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]triazole.

Molecular Properties

Compound Name1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]triazole
PubChem CID53483046
Molecular FormulaC10H8F3N3O2S
Molecular Weight291.25 g/mol
Exact Mass291.03
IUPAC Name1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]triazole
SMILESCS(=O)(=O)n1cc(-c2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C10H8F3N3O2S/c1-19(17,18)16-6-9(14-15-16)7-2-4-8(5-3-7)10(11,12)13/h2-6H,1H3
InChIKeyXWFGWDHSUPEBPS-UHFFFAOYSA-N
XLogP1.77
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]triazole?
The IUPAC name of 1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]triazole (CID 53483046) is 1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]triazole.
What is the SMILES notation for 1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]triazole?
The canonical SMILES for 1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]triazole is CS(=O)(=O)n1cc(-c2ccc(C(F)(F)F)cc2)nn1.
What is the InChIKey of 1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]triazole?
The InChIKey is XWFGWDHSUPEBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O2S/c1-19(17,18)16-6-9(14-15-16)7-2-4-8(5-3-7)10(11,12)13/h2-6H,1H3.
What are the key properties of 1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]triazole?
1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]triazole has a molecular weight of 291.25 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]triazole is sourced from PubChem (CID 53483046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).