4-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole

C15H12F3N3O2S — CID 154697685

IUPAC4-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole
SMILESO=S(=O)(c1ccc(N2C=NNC2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H12F3N3O2S/c16-15(17,18)11-2-1-3-14(8-11)24(22,23)13-6-4-12(5-7-13)21-9-19-20-10-21/h1-9,20H,10H2
InChIKeyYFEKKCCFSDKDDJ-UHFFFAOYSA-N
MW355.34 g/mol
LogP2.85
Rot. Bonds3

About 4-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole

4-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole (PubChem CID 154697685) has the molecular formula C15H12F3N3O2S and a molecular weight of 355.34 g/mol. Its IUPAC name is 4-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole.

Molecular Properties

Compound Name4-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole
PubChem CID154697685
Molecular FormulaC15H12F3N3O2S
Molecular Weight355.34 g/mol
Exact Mass355.06
IUPAC Name4-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole
SMILESO=S(=O)(c1ccc(N2C=NNC2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H12F3N3O2S/c16-15(17,18)11-2-1-3-14(8-11)24(22,23)13-6-4-12(5-7-13)21-9-19-20-10-21/h1-9,20H,10H2
InChIKeyYFEKKCCFSDKDDJ-UHFFFAOYSA-N
XLogP2.85
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole?
The IUPAC name of 4-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole (CID 154697685) is 4-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole.
What is the SMILES notation for 4-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole?
The canonical SMILES for 4-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole is O=S(=O)(c1ccc(N2C=NNC2)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole?
The InChIKey is YFEKKCCFSDKDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O2S/c16-15(17,18)11-2-1-3-14(8-11)24(22,23)13-6-4-12(5-7-13)21-9-19-20-10-21/h1-9,20H,10H2.
What are the key properties of 4-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole?
4-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole has a molecular weight of 355.34 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole is sourced from PubChem (CID 154697685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).