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

C17H16N2O2S — CID 39855567

IUPAC3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(CSc2noc(-c3cccc(C)c3)n2)cc1
InChIInChI=1S/C17H16N2O2S/c1-12-4-3-5-14(10-12)16-18-17(19-21-16)22-11-13-6-8-15(20-2)9-7-13/h3-10H,11H2,1-2H3
InChIKeyJAIWFQVCRXZLJL-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.35
Rot. Bonds5

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

3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-oxadiazole (PubChem CID 39855567) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
PubChem CID39855567
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(CSc2noc(-c3cccc(C)c3)n2)cc1
InChIInChI=1S/C17H16N2O2S/c1-12-4-3-5-14(10-12)16-18-17(19-21-16)22-11-13-6-8-15(20-2)9-7-13/h3-10H,11H2,1-2H3
InChIKeyJAIWFQVCRXZLJL-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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Related Compounds

3-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 4691489
2-(4-methoxyphenyl)-5-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 46435511
3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
CID 936376
2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenylpyrimidine
CID 27042561
5-(2-bromo-5-methoxyphenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 2742649
3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 42851492
5-(2-methoxypyrimidin-5-yl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 119103240
4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]aniline
CID 61035214
2,4-dimethoxy-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 50755960
2-(4-methoxyphenyl)-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]acetamide
CID 110319409
5-(3,5-dimethoxyphenyl)-3-[4-[(3-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazole
CID 83287381
3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 39528699

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-oxadiazole (CID 39855567) is 3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-oxadiazole is COc1ccc(CSc2noc(-c3cccc(C)c3)n2)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is JAIWFQVCRXZLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-12-4-3-5-14(10-12)16-18-17(19-21-16)22-11-13-6-8-15(20-2)9-7-13/h3-10H,11H2,1-2H3.
What are the key properties of 3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-oxadiazole?
3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-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)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 39855567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).