4-[2-(2-fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one

C18H18FN3O2S — CID 46855594

IUPAC4-[2-(2-fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C)n(CCSc3ccccc3F)c2=O)cc1
InChIInChI=1S/C18H18FN3O2S/c1-13-20-22(14-7-9-15(24-2)10-8-14)18(23)21(13)11-12-25-17-6-4-3-5-16(17)19/h3-10H,11-12H2,1-2H3
InChIKeyQFXCIYXOTXFXGN-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.28
Rot. Bonds6

About 4-[2-(2-fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one

4-[2-(2-fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 46855594) has the molecular formula C18H18FN3O2S and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-[2-(2-fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[2-(2-fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID46855594
Molecular FormulaC18H18FN3O2S
Molecular Weight359.43 g/mol
Exact Mass359.11
IUPAC Name4-[2-(2-fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C)n(CCSc3ccccc3F)c2=O)cc1
InChIInChI=1S/C18H18FN3O2S/c1-13-20-22(14-7-9-15(24-2)10-8-14)18(23)21(13)11-12-25-17-6-4-3-5-16(17)19/h3-10H,11-12H2,1-2H3
InChIKeyQFXCIYXOTXFXGN-UHFFFAOYSA-N
XLogP3.28
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-[2-(2-fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one (CID 46855594) is 4-[2-(2-fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[2-(2-fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[2-(2-fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one is COc1ccc(-n2nc(C)n(CCSc3ccccc3F)c2=O)cc1.
What is the InChIKey of 4-[2-(2-fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is QFXCIYXOTXFXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2S/c1-13-20-22(14-7-9-15(24-2)10-8-14)18(23)21(13)11-12-25-17-6-4-3-5-16(17)19/h3-10H,11-12H2,1-2H3.
What are the key properties of 4-[2-(2-fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one?
4-[2-(2-fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 359.43 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 46855594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).