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

C14H10BrN3OS — CID 38860121

IUPAC2-(4-bromophenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
SMILESBrc1ccc(-c2nnc(SCc3ccccn3)o2)cc1
InChIInChI=1S/C14H10BrN3OS/c15-11-6-4-10(5-7-11)13-17-18-14(19-13)20-9-12-3-1-2-8-16-12/h1-8H,9H2
InChIKeyZVCJHQPTOIHEGQ-UHFFFAOYSA-N
MW348.23 g/mol
LogP4.19
Rot. Bonds4

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

2-(4-bromophenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole (PubChem CID 38860121) has the molecular formula C14H10BrN3OS and a molecular weight of 348.23 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
PubChem CID38860121
Molecular FormulaC14H10BrN3OS
Molecular Weight348.23 g/mol
Exact Mass346.97
IUPAC Name2-(4-bromophenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
SMILESBrc1ccc(-c2nnc(SCc3ccccn3)o2)cc1
InChIInChI=1S/C14H10BrN3OS/c15-11-6-4-10(5-7-11)13-17-18-14(19-13)20-9-12-3-1-2-8-16-12/h1-8H,9H2
InChIKeyZVCJHQPTOIHEGQ-UHFFFAOYSA-N
XLogP4.19
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-bromophenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole (CID 38860121) is 2-(4-bromophenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-bromophenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-bromophenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole is Brc1ccc(-c2nnc(SCc3ccccn3)o2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is ZVCJHQPTOIHEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3OS/c15-11-6-4-10(5-7-11)13-17-18-14(19-13)20-9-12-3-1-2-8-16-12/h1-8H,9H2.
What are the key properties of 2-(4-bromophenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole?
2-(4-bromophenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 348.23 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 38860121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).