2-(3-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole

C15H13N3OS — CID 861640

IUPAC2-(3-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(SCc3cccnc3)o2)c1
InChIInChI=1S/C15H13N3OS/c1-11-4-2-6-13(8-11)14-17-18-15(19-14)20-10-12-5-3-7-16-9-12/h2-9H,10H2,1H3
InChIKeyQJQZNUVAJRTYEJ-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.73
Rot. Bonds4

About 2-(3-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole

2-(3-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole (PubChem CID 861640) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 2-(3-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
PubChem CID861640
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name2-(3-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(SCc3cccnc3)o2)c1
InChIInChI=1S/C15H13N3OS/c1-11-4-2-6-13(8-11)14-17-18-15(19-14)20-10-12-5-3-7-16-9-12/h2-9H,10H2,1H3
InChIKeyQJQZNUVAJRTYEJ-UHFFFAOYSA-N
XLogP3.73
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7417780
2-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole
CID 858898
3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 92644550
2-[(2,5-dimethylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 653798
2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 39530703
N-[4-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide
CID 1432749
N-(3-methylphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7165769
2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 38867895
2-benzylsulfanyl-5-(3-fluorophenyl)-1,3,4-oxadiazole
CID 53495022
2-[(3-phenylphenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 71212253
2-(3,5-dimethylphenyl)-5-[(2-pyridin-3-yloxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 47083709
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 7818158

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole (CID 861640) is 2-(3-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole is Cc1cccc(-c2nnc(SCc3cccnc3)o2)c1.
What is the InChIKey of 2-(3-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is QJQZNUVAJRTYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c1-11-4-2-6-13(8-11)14-17-18-15(19-14)20-10-12-5-3-7-16-9-12/h2-9H,10H2,1H3.
What are the key properties of 2-(3-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole?
2-(3-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 283.36 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 861640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).