5-[(4-bromophenyl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole

C15H10BrClN2OS — CID 9266893

IUPAC5-[(4-bromophenyl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
SMILESClc1ccc(-c2noc(CSc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C15H10BrClN2OS/c16-11-3-7-13(8-4-11)21-9-14-18-15(19-20-14)10-1-5-12(17)6-2-10/h1-8H,9H2
InChIKeyBMTRGUXBHHXZNI-UHFFFAOYSA-N
MW381.68 g/mol
LogP5.44
Rot. Bonds4

About 5-[(4-bromophenyl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole

5-[(4-bromophenyl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole (PubChem CID 9266893) has the molecular formula C15H10BrClN2OS and a molecular weight of 381.68 g/mol. Its IUPAC name is 5-[(4-bromophenyl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-bromophenyl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
PubChem CID9266893
Molecular FormulaC15H10BrClN2OS
Molecular Weight381.68 g/mol
Exact Mass379.94
IUPAC Name5-[(4-bromophenyl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
SMILESClc1ccc(-c2noc(CSc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C15H10BrClN2OS/c16-11-3-7-13(8-4-11)21-9-14-18-15(19-20-14)10-1-5-12(17)6-2-10/h1-8H,9H2
InChIKeyBMTRGUXBHHXZNI-UHFFFAOYSA-N
XLogP5.44
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.68
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-bromophenyl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole (CID 9266893) is 5-[(4-bromophenyl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-bromophenyl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-bromophenyl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole is Clc1ccc(-c2noc(CSc3ccc(Br)cc3)n2)cc1.
What is the InChIKey of 5-[(4-bromophenyl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole?
The InChIKey is BMTRGUXBHHXZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClN2OS/c16-11-3-7-13(8-4-11)21-9-14-18-15(19-20-14)10-1-5-12(17)6-2-10/h1-8H,9H2.
What are the key properties of 5-[(4-bromophenyl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole?
5-[(4-bromophenyl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole has a molecular weight of 381.68 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 9266893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).