3-(4-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole

C17H16N2O2S — CID 974710

IUPAC3-(4-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CSc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C17H16N2O2S/c1-12-3-9-15(10-4-12)22-11-16-18-17(19-21-16)13-5-7-14(20-2)8-6-13/h3-10H,11H2,1-2H3
InChIKeyUJAFFARGLZEXSZ-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.35
Rot. Bonds5

About 3-(4-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole

3-(4-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 974710) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID974710
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name3-(4-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CSc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C17H16N2O2S/c1-12-3-9-15(10-4-12)22-11-16-18-17(19-21-16)13-5-7-14(20-2)8-6-13/h3-10H,11H2,1-2H3
InChIKeyUJAFFARGLZEXSZ-UHFFFAOYSA-N
XLogP4.35
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole (CID 974710) is 3-(4-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole is COc1ccc(-c2noc(CSc3ccc(C)cc3)n2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is UJAFFARGLZEXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-12-3-9-15(10-4-12)22-11-16-18-17(19-21-16)13-5-7-14(20-2)8-6-13/h3-10H,11H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
3-(4-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 312.39 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 974710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).