1-(benzenesulfonyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole

C15H10F3N3O2S — CID 164925366

IUPAC1-(benzenesulfonyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESO=S(=O)(c1ccccc1)n1cnc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C15H10F3N3O2S/c16-15(17,18)12-8-6-11(7-9-12)14-19-10-21(20-14)24(22,23)13-4-2-1-3-5-13/h1-10H
InChIKeyWWERPGVWVPRARJ-UHFFFAOYSA-N
MW353.33 g/mol
LogP3.20
Rot. Bonds3

About 1-(benzenesulfonyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole

1-(benzenesulfonyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 164925366) has the molecular formula C15H10F3N3O2S and a molecular weight of 353.33 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID164925366
Molecular FormulaC15H10F3N3O2S
Molecular Weight353.33 g/mol
Exact Mass353.04
IUPAC Name1-(benzenesulfonyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESO=S(=O)(c1ccccc1)n1cnc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C15H10F3N3O2S/c16-15(17,18)12-8-6-11(7-9-12)14-19-10-21(20-14)24(22,23)13-4-2-1-3-5-13/h1-10H
InChIKeyWWERPGVWVPRARJ-UHFFFAOYSA-N
XLogP3.20
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 1-(benzenesulfonyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 164925366) is 1-(benzenesulfonyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 1-(benzenesulfonyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole is O=S(=O)(c1ccccc1)n1cnc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 1-(benzenesulfonyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is WWERPGVWVPRARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O2S/c16-15(17,18)12-8-6-11(7-9-12)14-19-10-21(20-14)24(22,23)13-4-2-1-3-5-13/h1-10H.
What are the key properties of 1-(benzenesulfonyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
1-(benzenesulfonyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 353.33 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 164925366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).