2-[(4-bromophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole

C14H10BrN3OS — CID 758305

IUPAC2-[(4-bromophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
SMILESBrc1ccc(CSc2nnc(-c3cccnc3)o2)cc1
InChIInChI=1S/C14H10BrN3OS/c15-12-5-3-10(4-6-12)9-20-14-18-17-13(19-14)11-2-1-7-16-8-11/h1-8H,9H2
InChIKeyALJZALDUCAILCZ-UHFFFAOYSA-N
MW348.23 g/mol
LogP4.19
Rot. Bonds4

About 2-[(4-bromophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole

2-[(4-bromophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole (PubChem CID 758305) has the molecular formula C14H10BrN3OS and a molecular weight of 348.23 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
PubChem CID758305
Molecular FormulaC14H10BrN3OS
Molecular Weight348.23 g/mol
Exact Mass346.97
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
SMILESBrc1ccc(CSc2nnc(-c3cccnc3)o2)cc1
InChIInChI=1S/C14H10BrN3OS/c15-12-5-3-10(4-6-12)9-20-14-18-17-13(19-14)11-2-1-7-16-8-11/h1-8H,9H2
InChIKeyALJZALDUCAILCZ-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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Related Compounds

Pyridine, 4-[5-[(phenylmethyl)thio]-1,3,4-oxadiazol-2-yl]-
CID 805390
GSK-3 Inhibitor II
CID 6539732
2-[(4-Nitrophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 779799
4-{5-[(4-Fluorobenzyl)thio]-1,3,4-oxadiazol-2-yl}pyridine
CID 975378
4-(5-{[(3-Fluorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)pyridine
CID 6539734
1-Piperidin-1-yl-2-(5-pyridin-3-yl-[1,3,4]oxadiazol-2-ylsulfanyl)-ethanone
CID 1071908
N-(4-methylcyclohexyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 16303439
3-[5-(3-Phenyl-allylsulfanyl)-[1,3,4]oxadiazol-2-yl]-pyridine
CID 1581526
3-[5-(Prop-2-en-1-ylsulfanyl)-1,3,4-oxadiazol-2-yl]pyridine
CID 4920344
2-[(4-Fluorophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 1155333
3-[5-(4-Methyl-benzylsulfanyl)-[1,3,4]oxadiazol-2-yl]-pyridine
CID 3135481
2-[(3-Bromophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 4882436

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole (CID 758305) is 2-[(4-bromophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole is Brc1ccc(CSc2nnc(-c3cccnc3)o2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
The InChIKey is ALJZALDUCAILCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3OS/c15-12-5-3-10(4-6-12)9-20-14-18-17-13(19-14)11-2-1-7-16-8-11/h1-8H,9H2.
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
2-[(4-bromophenyl)methylsulfanyl]-5-pyridin-3-yl-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)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole is sourced from PubChem (CID 758305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).