2-(3-bromophenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazole

C18H13BrN4O2 — CID 53153597

IUPAC2-(3-bromophenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazole
SMILESCc1ccccc1-c1noc(Cc2nnc(-c3cccc(Br)c3)o2)n1
InChIInChI=1S/C18H13BrN4O2/c1-11-5-2-3-8-14(11)17-20-15(25-23-17)10-16-21-22-18(24-16)12-6-4-7-13(19)9-12/h2-9H,10H2,1H3
InChIKeyKWNJSPJNCLQYDZ-UHFFFAOYSA-N
MW397.23 g/mol
LogP4.45
Rot. Bonds4

About 2-(3-bromophenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazole

2-(3-bromophenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazole (PubChem CID 53153597) has the molecular formula C18H13BrN4O2 and a molecular weight of 397.23 g/mol. Its IUPAC name is 2-(3-bromophenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-bromophenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazole
PubChem CID53153597
Molecular FormulaC18H13BrN4O2
Molecular Weight397.23 g/mol
Exact Mass396.02
IUPAC Name2-(3-bromophenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazole
SMILESCc1ccccc1-c1noc(Cc2nnc(-c3cccc(Br)c3)o2)n1
InChIInChI=1S/C18H13BrN4O2/c1-11-5-2-3-8-14(11)17-20-15(25-23-17)10-16-21-22-18(24-16)12-6-4-7-13(19)9-12/h2-9H,10H2,1H3
InChIKeyKWNJSPJNCLQYDZ-UHFFFAOYSA-N
XLogP4.45
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3-bromophenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazole (CID 53153597) is 2-(3-bromophenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-bromophenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-bromophenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazole is Cc1ccccc1-c1noc(Cc2nnc(-c3cccc(Br)c3)o2)n1.
What is the InChIKey of 2-(3-bromophenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazole?
The InChIKey is KWNJSPJNCLQYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4O2/c1-11-5-2-3-8-14(11)17-20-15(25-23-17)10-16-21-22-18(24-16)12-6-4-7-13(19)9-12/h2-9H,10H2,1H3.
What are the key properties of 2-(3-bromophenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazole?
2-(3-bromophenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 397.23 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 53153597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).