4-[2-(2,5-difluorophenyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole

C21H15F2N3O2S — CID 142732057

IUPAC4-[2-(2,5-difluorophenyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccccc3-c3cc(F)ccc3F)nn2)cc1
InChIInChI=1S/C21H15F2N3O2S/c1-14-6-9-16(10-7-14)29(27,28)26-13-21(24-25-26)18-5-3-2-4-17(18)19-12-15(22)8-11-20(19)23/h2-13H,1H3
InChIKeyWAWVTPFWKZAXNJ-UHFFFAOYSA-N
MW411.43 g/mol
LogP4.44
Rot. Bonds4

About 4-[2-(2,5-difluorophenyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole

4-[2-(2,5-difluorophenyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole (PubChem CID 142732057) has the molecular formula C21H15F2N3O2S and a molecular weight of 411.43 g/mol. Its IUPAC name is 4-[2-(2,5-difluorophenyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole.

Molecular Properties

Compound Name4-[2-(2,5-difluorophenyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole
PubChem CID142732057
Molecular FormulaC21H15F2N3O2S
Molecular Weight411.43 g/mol
Exact Mass411.09
IUPAC Name4-[2-(2,5-difluorophenyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccccc3-c3cc(F)ccc3F)nn2)cc1
InChIInChI=1S/C21H15F2N3O2S/c1-14-6-9-16(10-7-14)29(27,28)26-13-21(24-25-26)18-5-3-2-4-17(18)19-12-15(22)8-11-20(19)23/h2-13H,1H3
InChIKeyWAWVTPFWKZAXNJ-UHFFFAOYSA-N
XLogP4.44
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-difluorophenyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole?
The IUPAC name of 4-[2-(2,5-difluorophenyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole (CID 142732057) is 4-[2-(2,5-difluorophenyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole.
What is the SMILES notation for 4-[2-(2,5-difluorophenyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole?
The canonical SMILES for 4-[2-(2,5-difluorophenyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole is Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3-c3cc(F)ccc3F)nn2)cc1.
What is the InChIKey of 4-[2-(2,5-difluorophenyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole?
The InChIKey is WAWVTPFWKZAXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O2S/c1-14-6-9-16(10-7-14)29(27,28)26-13-21(24-25-26)18-5-3-2-4-17(18)19-12-15(22)8-11-20(19)23/h2-13H,1H3.
What are the key properties of 4-[2-(2,5-difluorophenyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole?
4-[2-(2,5-difluorophenyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole has a molecular weight of 411.43 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-difluorophenyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole is sourced from PubChem (CID 142732057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).