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

C14H10BrN3OS — CID 4882436

IUPAC2-[(3-bromophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
SMILESBrc1cccc(CSc2nnc(-c3ccncc3)o2)c1
InChIInChI=1S/C14H10BrN3OS/c15-12-3-1-2-10(8-12)9-20-14-18-17-13(19-14)11-4-6-16-7-5-11/h1-8H,9H2
InChIKeyKXZXXFICZUIBPN-UHFFFAOYSA-N
MW348.23 g/mol
LogP4.19
Rot. Bonds4

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

2-[(3-bromophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole (PubChem CID 4882436) has the molecular formula C14H10BrN3OS and a molecular weight of 348.23 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
PubChem CID4882436
Molecular FormulaC14H10BrN3OS
Molecular Weight348.23 g/mol
Exact Mass346.97
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
SMILESBrc1cccc(CSc2nnc(-c3ccncc3)o2)c1
InChIInChI=1S/C14H10BrN3OS/c15-12-3-1-2-10(8-12)9-20-14-18-17-13(19-14)11-4-6-16-7-5-11/h1-8H,9H2
InChIKeyKXZXXFICZUIBPN-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
2-Chlorobenzyl 5-(4-pyridinyl)-1,3,4-oxadiazol-2-yl sulfide
CID 851256
4-(5-{[(3-Chlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)pyridine
CID 6539731
GSK-3 Inhibitor II
CID 6539732
Methyl 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 888648
2-[(5-Pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 6483846
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
Methyl 3-({[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)benzoate
CID 6539735
2-(5-Pyridin-4-yl-[1,3,4]oxadiazol-2-ylsulfanylmethyl)-benzonitrile
CID 1467928
4-[5-[[(2-Chloro-6-fluorophenyl)methyl]thio]-1,3,4-oxadiazol-2-yl]pyridine
CID 2382787
N-ethyl-N-phenyl-2-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
CID 2981823

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole (CID 4882436) is 2-[(3-bromophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole is Brc1cccc(CSc2nnc(-c3ccncc3)o2)c1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The InChIKey is KXZXXFICZUIBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3OS/c15-12-3-1-2-10(8-12)9-20-14-18-17-13(19-14)11-4-6-16-7-5-11/h1-8H,9H2.
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole?
2-[(3-bromophenyl)methylsulfanyl]-5-pyridin-4-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-[(3-bromophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole is sourced from PubChem (CID 4882436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).