2-benzylsulfanyl-5-pyridin-4-yl-1,3,4-oxadiazole

C14H11N3OS — CID 805390

IUPAC2-benzylsulfanyl-5-pyridin-4-yl-1,3,4-oxadiazole
SMILESc1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIInChI=1S/C14H11N3OS/c1-2-4-11(5-3-1)10-19-14-17-16-13(18-14)12-6-8-15-9-7-12/h1-9H,10H2
InChIKeyJYGQRLOMJKRAQM-UHFFFAOYSA-N
MW269.33 g/mol
LogP3.42
Rot. Bonds4

About 2-benzylsulfanyl-5-pyridin-4-yl-1,3,4-oxadiazole

2-benzylsulfanyl-5-pyridin-4-yl-1,3,4-oxadiazole (PubChem CID 805390) has the molecular formula C14H11N3OS and a molecular weight of 269.33 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-pyridin-4-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-pyridin-4-yl-1,3,4-oxadiazole
PubChem CID805390
Molecular FormulaC14H11N3OS
Molecular Weight269.33 g/mol
Exact Mass269.06
IUPAC Name2-benzylsulfanyl-5-pyridin-4-yl-1,3,4-oxadiazole
SMILESc1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIInChI=1S/C14H11N3OS/c1-2-4-11(5-3-1)10-19-14-17-16-13(18-14)12-6-8-15-9-7-12/h1-9H,10H2
InChIKeyJYGQRLOMJKRAQM-UHFFFAOYSA-N
XLogP3.42
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-pyridin-4-yl-1,3,4-oxadiazole?
The IUPAC name of 2-benzylsulfanyl-5-pyridin-4-yl-1,3,4-oxadiazole (CID 805390) is 2-benzylsulfanyl-5-pyridin-4-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-pyridin-4-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-pyridin-4-yl-1,3,4-oxadiazole is c1ccc(CSc2nnc(-c3ccncc3)o2)cc1.
What is the InChIKey of 2-benzylsulfanyl-5-pyridin-4-yl-1,3,4-oxadiazole?
The InChIKey is JYGQRLOMJKRAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS/c1-2-4-11(5-3-1)10-19-14-17-16-13(18-14)12-6-8-15-9-7-12/h1-9H,10H2.
What are the key properties of 2-benzylsulfanyl-5-pyridin-4-yl-1,3,4-oxadiazole?
2-benzylsulfanyl-5-pyridin-4-yl-1,3,4-oxadiazole has a molecular weight of 269.33 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-pyridin-4-yl-1,3,4-oxadiazole is sourced from PubChem (CID 805390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).