2-(4-methoxyphenyl)-5-methyl-4-(2-phenylsulfanylethyl)-1,2,4-triazol-3-one

C18H19N3O2S — CID 46855735

IUPAC2-(4-methoxyphenyl)-5-methyl-4-(2-phenylsulfanylethyl)-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C)n(CCSc3ccccc3)c2=O)cc1
InChIInChI=1S/C18H19N3O2S/c1-14-19-21(15-8-10-16(23-2)11-9-15)18(22)20(14)12-13-24-17-6-4-3-5-7-17/h3-11H,12-13H2,1-2H3
InChIKeyLRJXKFQGMIOOCU-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.14
Rot. Bonds6

About 2-(4-methoxyphenyl)-5-methyl-4-(2-phenylsulfanylethyl)-1,2,4-triazol-3-one

2-(4-methoxyphenyl)-5-methyl-4-(2-phenylsulfanylethyl)-1,2,4-triazol-3-one (PubChem CID 46855735) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-methyl-4-(2-phenylsulfanylethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-methyl-4-(2-phenylsulfanylethyl)-1,2,4-triazol-3-one
PubChem CID46855735
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name2-(4-methoxyphenyl)-5-methyl-4-(2-phenylsulfanylethyl)-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C)n(CCSc3ccccc3)c2=O)cc1
InChIInChI=1S/C18H19N3O2S/c1-14-19-21(15-8-10-16(23-2)11-9-15)18(22)20(14)12-13-24-17-6-4-3-5-7-17/h3-11H,12-13H2,1-2H3
InChIKeyLRJXKFQGMIOOCU-UHFFFAOYSA-N
XLogP3.14
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-methyl-4-(2-phenylsulfanylethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-methoxyphenyl)-5-methyl-4-(2-phenylsulfanylethyl)-1,2,4-triazol-3-one (CID 46855735) is 2-(4-methoxyphenyl)-5-methyl-4-(2-phenylsulfanylethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-methyl-4-(2-phenylsulfanylethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-methoxyphenyl)-5-methyl-4-(2-phenylsulfanylethyl)-1,2,4-triazol-3-one is COc1ccc(-n2nc(C)n(CCSc3ccccc3)c2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-methyl-4-(2-phenylsulfanylethyl)-1,2,4-triazol-3-one?
The InChIKey is LRJXKFQGMIOOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-14-19-21(15-8-10-16(23-2)11-9-15)18(22)20(14)12-13-24-17-6-4-3-5-7-17/h3-11H,12-13H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-5-methyl-4-(2-phenylsulfanylethyl)-1,2,4-triazol-3-one?
2-(4-methoxyphenyl)-5-methyl-4-(2-phenylsulfanylethyl)-1,2,4-triazol-3-one has a molecular weight of 341.44 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-methyl-4-(2-phenylsulfanylethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 46855735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).