4-(5-fluoro-2-phenylphenyl)-1-(4-methylphenyl)sulfonyltriazole

C21H16FN3O2S — CID 142732089

IUPAC4-(5-fluoro-2-phenylphenyl)-1-(4-methylphenyl)sulfonyltriazole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(F)ccc3-c3ccccc3)nn2)cc1
InChIInChI=1S/C21H16FN3O2S/c1-15-7-10-18(11-8-15)28(26,27)25-14-21(23-24-25)20-13-17(22)9-12-19(20)16-5-3-2-4-6-16/h2-14H,1H3
InChIKeyJQGRTMYGUSZNFB-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.30
Rot. Bonds4

About 4-(5-fluoro-2-phenylphenyl)-1-(4-methylphenyl)sulfonyltriazole

4-(5-fluoro-2-phenylphenyl)-1-(4-methylphenyl)sulfonyltriazole (PubChem CID 142732089) has the molecular formula C21H16FN3O2S and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-(5-fluoro-2-phenylphenyl)-1-(4-methylphenyl)sulfonyltriazole.

Molecular Properties

Compound Name4-(5-fluoro-2-phenylphenyl)-1-(4-methylphenyl)sulfonyltriazole
PubChem CID142732089
Molecular FormulaC21H16FN3O2S
Molecular Weight393.44 g/mol
Exact Mass393.09
IUPAC Name4-(5-fluoro-2-phenylphenyl)-1-(4-methylphenyl)sulfonyltriazole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(F)ccc3-c3ccccc3)nn2)cc1
InChIInChI=1S/C21H16FN3O2S/c1-15-7-10-18(11-8-15)28(26,27)25-14-21(23-24-25)20-13-17(22)9-12-19(20)16-5-3-2-4-6-16/h2-14H,1H3
InChIKeyJQGRTMYGUSZNFB-UHFFFAOYSA-N
XLogP4.30
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-phenylphenyl)-1-(4-methylphenyl)sulfonyltriazole?
The IUPAC name of 4-(5-fluoro-2-phenylphenyl)-1-(4-methylphenyl)sulfonyltriazole (CID 142732089) is 4-(5-fluoro-2-phenylphenyl)-1-(4-methylphenyl)sulfonyltriazole.
What is the SMILES notation for 4-(5-fluoro-2-phenylphenyl)-1-(4-methylphenyl)sulfonyltriazole?
The canonical SMILES for 4-(5-fluoro-2-phenylphenyl)-1-(4-methylphenyl)sulfonyltriazole is Cc1ccc(S(=O)(=O)n2cc(-c3cc(F)ccc3-c3ccccc3)nn2)cc1.
What is the InChIKey of 4-(5-fluoro-2-phenylphenyl)-1-(4-methylphenyl)sulfonyltriazole?
The InChIKey is JQGRTMYGUSZNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2S/c1-15-7-10-18(11-8-15)28(26,27)25-14-21(23-24-25)20-13-17(22)9-12-19(20)16-5-3-2-4-6-16/h2-14H,1H3.
What are the key properties of 4-(5-fluoro-2-phenylphenyl)-1-(4-methylphenyl)sulfonyltriazole?
4-(5-fluoro-2-phenylphenyl)-1-(4-methylphenyl)sulfonyltriazole has a molecular weight of 393.44 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-phenylphenyl)-1-(4-methylphenyl)sulfonyltriazole is sourced from PubChem (CID 142732089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).