3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole

C12H11F4N3O2S2 — CID 2822460

IUPAC3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
SMILESCn1c(SCCS(=O)(=O)c2ccc(F)cc2)nnc1C(F)(F)F
InChIInChI=1S/C12H11F4N3O2S2/c1-19-10(12(14,15)16)17-18-11(19)22-6-7-23(20,21)9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3
InChIKeyJIASZUZDBGPWTA-UHFFFAOYSA-N
MW369.37 g/mol
LogP2.54
Rot. Bonds5

About 3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole

3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole (PubChem CID 2822460) has the molecular formula C12H11F4N3O2S2 and a molecular weight of 369.37 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
PubChem CID2822460
Molecular FormulaC12H11F4N3O2S2
Molecular Weight369.37 g/mol
Exact Mass369.02
IUPAC Name3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
SMILESCn1c(SCCS(=O)(=O)c2ccc(F)cc2)nnc1C(F)(F)F
InChIInChI=1S/C12H11F4N3O2S2/c1-19-10(12(14,15)16)17-18-11(19)22-6-7-23(20,21)9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3
InChIKeyJIASZUZDBGPWTA-UHFFFAOYSA-N
XLogP2.54
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole (CID 2822460) is 3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole is Cn1c(SCCS(=O)(=O)c2ccc(F)cc2)nnc1C(F)(F)F.
What is the InChIKey of 3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is JIASZUZDBGPWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4N3O2S2/c1-19-10(12(14,15)16)17-18-11(19)22-6-7-23(20,21)9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3.
What are the key properties of 3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole?
3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 369.37 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 2822460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).