1-(benzenesulfonylmethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole

C15H11F2N3O2S — CID 18313586

IUPAC1-(benzenesulfonylmethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole
SMILESO=S(=O)(Cn1ncnc1-c1ccc(F)cc1F)c1ccccc1
InChIInChI=1S/C15H11F2N3O2S/c16-11-6-7-13(14(17)8-11)15-18-9-19-20(15)10-23(21,22)12-4-2-1-3-5-12/h1-9H,10H2
InChIKeyUTIZHZGNGSWJPK-UHFFFAOYSA-N
MW335.34 g/mol
LogP2.65
Rot. Bonds4

About 1-(benzenesulfonylmethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole

1-(benzenesulfonylmethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole (PubChem CID 18313586) has the molecular formula C15H11F2N3O2S and a molecular weight of 335.34 g/mol. Its IUPAC name is 1-(benzenesulfonylmethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(benzenesulfonylmethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole
PubChem CID18313586
Molecular FormulaC15H11F2N3O2S
Molecular Weight335.34 g/mol
Exact Mass335.05
IUPAC Name1-(benzenesulfonylmethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole
SMILESO=S(=O)(Cn1ncnc1-c1ccc(F)cc1F)c1ccccc1
InChIInChI=1S/C15H11F2N3O2S/c16-11-6-7-13(14(17)8-11)15-18-9-19-20(15)10-23(21,22)12-4-2-1-3-5-12/h1-9H,10H2
InChIKeyUTIZHZGNGSWJPK-UHFFFAOYSA-N
XLogP2.65
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonylmethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole?
The IUPAC name of 1-(benzenesulfonylmethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole (CID 18313586) is 1-(benzenesulfonylmethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole.
What is the SMILES notation for 1-(benzenesulfonylmethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole?
The canonical SMILES for 1-(benzenesulfonylmethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole is O=S(=O)(Cn1ncnc1-c1ccc(F)cc1F)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonylmethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole?
The InChIKey is UTIZHZGNGSWJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3O2S/c16-11-6-7-13(14(17)8-11)15-18-9-19-20(15)10-23(21,22)12-4-2-1-3-5-12/h1-9H,10H2.
What are the key properties of 1-(benzenesulfonylmethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole?
1-(benzenesulfonylmethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole has a molecular weight of 335.34 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonylmethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole is sourced from PubChem (CID 18313586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).