4-tert-butyl-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,2,4-triazole

C14H18FN3O2S2 — CID 99837012

IUPAC4-tert-butyl-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,2,4-triazole
SMILESCC(C)(C)n1cnnc1SCCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H18FN3O2S2/c1-14(2,3)18-10-16-17-13(18)21-8-9-22(19,20)12-6-4-11(15)5-7-12/h4-7,10H,8-9H2,1-3H3
InChIKeyKYBZFXCSSRXVRY-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.74
Rot. Bonds5

About 4-tert-butyl-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,2,4-triazole

4-tert-butyl-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,2,4-triazole (PubChem CID 99837012) has the molecular formula C14H18FN3O2S2 and a molecular weight of 343.45 g/mol. Its IUPAC name is 4-tert-butyl-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,2,4-triazole
PubChem CID99837012
Molecular FormulaC14H18FN3O2S2
Molecular Weight343.45 g/mol
Exact Mass343.08
IUPAC Name4-tert-butyl-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,2,4-triazole
SMILESCC(C)(C)n1cnnc1SCCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H18FN3O2S2/c1-14(2,3)18-10-16-17-13(18)21-8-9-22(19,20)12-6-4-11(15)5-7-12/h4-7,10H,8-9H2,1-3H3
InChIKeyKYBZFXCSSRXVRY-UHFFFAOYSA-N
XLogP2.74
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,2,4-triazole (CID 99837012) is 4-tert-butyl-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,2,4-triazole is CC(C)(C)n1cnnc1SCCS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-tert-butyl-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,2,4-triazole?
The InChIKey is KYBZFXCSSRXVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2S2/c1-14(2,3)18-10-16-17-13(18)21-8-9-22(19,20)12-6-4-11(15)5-7-12/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 4-tert-butyl-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,2,4-triazole?
4-tert-butyl-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,2,4-triazole has a molecular weight of 343.45 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 99837012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).