3-(4-bromophenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole

C15H11BrN2OS — CID 895252

IUPAC3-(4-bromophenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
SMILESBrc1ccc(-c2noc(CSc3ccccc3)n2)cc1
InChIInChI=1S/C15H11BrN2OS/c16-12-8-6-11(7-9-12)15-17-14(19-18-15)10-20-13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyZVLZWXRMRADWAQ-UHFFFAOYSA-N
MW347.24 g/mol
LogP4.79
Rot. Bonds4

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

3-(4-bromophenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 895252) has the molecular formula C15H11BrN2OS and a molecular weight of 347.24 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID895252
Molecular FormulaC15H11BrN2OS
Molecular Weight347.24 g/mol
Exact Mass345.98
IUPAC Name3-(4-bromophenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
SMILESBrc1ccc(-c2noc(CSc3ccccc3)n2)cc1
InChIInChI=1S/C15H11BrN2OS/c16-12-8-6-11(7-9-12)15-17-14(19-18-15)10-20-13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyZVLZWXRMRADWAQ-UHFFFAOYSA-N
XLogP4.79
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 27210901
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(4-bromophenyl)-1,2,4-oxadiazole
CID 2927097
3,5-bis[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 20566315
[2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine
CID 81312269
5-[[6-(4-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole
CID 46329570
5-[[2-(4-bromophenyl)quinazolin-4-yl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 17480601
3-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 2726201
5-[(4-fluorophenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 55530125
[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]methanol
CID 102660365
3-(chloromethyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 56686896
3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
CID 54095590
5-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 75380493

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-bromophenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole (CID 895252) is 3-(4-bromophenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-bromophenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-bromophenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole is Brc1ccc(-c2noc(CSc3ccccc3)n2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is ZVLZWXRMRADWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2OS/c16-12-8-6-11(7-9-12)15-17-14(19-18-15)10-20-13-4-2-1-3-5-13/h1-9H,10H2.
What are the key properties of 3-(4-bromophenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole?
3-(4-bromophenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 347.24 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 895252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).