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

C18H18FN3O2S — CID 46855595

IUPAC4-[2-(3-fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C)n(CCSc3cccc(F)c3)c2=O)cc1
InChIInChI=1S/C18H18FN3O2S/c1-13-20-22(15-6-8-16(24-2)9-7-15)18(23)21(13)10-11-25-17-5-3-4-14(19)12-17/h3-9,12H,10-11H2,1-2H3
InChIKeyQKWNEQMTSUGFGO-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.28
Rot. Bonds6

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

4-[2-(3-fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 46855595) has the molecular formula C18H18FN3O2S and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-[2-(3-fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[2-(3-fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID46855595
Molecular FormulaC18H18FN3O2S
Molecular Weight359.43 g/mol
Exact Mass359.11
IUPAC Name4-[2-(3-fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C)n(CCSc3cccc(F)c3)c2=O)cc1
InChIInChI=1S/C18H18FN3O2S/c1-13-20-22(15-6-8-16(24-2)9-7-15)18(23)21(13)10-11-25-17-5-3-4-14(19)12-17/h3-9,12H,10-11H2,1-2H3
InChIKeyQKWNEQMTSUGFGO-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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Related Compounds

4-(4-methoxyphenyl)-5-methyl-2-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3705004
4-(4-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3254622
4-(3-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3763859
4-(2-Fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one
CID 3849116
2-(4-methoxyphenyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134787390
4-[2-(2-Fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
CID 46855594
4-[2-(4-Fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
CID 46855596
2-(4-Methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-triazol-3-one
CID 46855597
4-[2-(4-Bromophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
CID 46855732
2-(4-Methoxyphenyl)-4-[2-(3-methoxyphenyl)sulfanylethyl]-5-methyl-1,2,4-triazol-3-one
CID 46855733
4-[2-(4-Aminophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
CID 46855734
2-(4-Methoxyphenyl)-5-methyl-4-(2-phenylsulfanylethyl)-1,2,4-triazol-3-one
CID 46855735

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-[2-(3-fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one (CID 46855595) is 4-[2-(3-fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[2-(3-fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[2-(3-fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one is COc1ccc(-n2nc(C)n(CCSc3cccc(F)c3)c2=O)cc1.
What is the InChIKey of 4-[2-(3-fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is QKWNEQMTSUGFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2S/c1-13-20-22(15-6-8-16(24-2)9-7-15)18(23)21(13)10-11-25-17-5-3-4-14(19)12-17/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 4-[2-(3-fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one?
4-[2-(3-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-(3-fluorophenyl)sulfanylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 46855595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).