5-[1-(2-bromophenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole

C17H11BrFN5O — CID 16956610

IUPAC5-[1-(2-bromophenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole
SMILESCc1c(-c2nc(-c3ccccc3F)no2)nnn1-c1ccccc1Br
InChIInChI=1S/C17H11BrFN5O/c1-10-15(21-23-24(10)14-9-5-3-7-12(14)18)17-20-16(22-25-17)11-6-2-4-8-13(11)19/h2-9H,1H3
InChIKeyLEPHCJIRJUISPG-UHFFFAOYSA-N
MW400.21 g/mol
LogP4.19
Rot. Bonds3

About 5-[1-(2-bromophenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole

5-[1-(2-bromophenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 16956610) has the molecular formula C17H11BrFN5O and a molecular weight of 400.21 g/mol. Its IUPAC name is 5-[1-(2-bromophenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(2-bromophenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole
PubChem CID16956610
Molecular FormulaC17H11BrFN5O
Molecular Weight400.21 g/mol
Exact Mass399.01
IUPAC Name5-[1-(2-bromophenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole
SMILESCc1c(-c2nc(-c3ccccc3F)no2)nnn1-c1ccccc1Br
InChIInChI=1S/C17H11BrFN5O/c1-10-15(21-23-24(10)14-9-5-3-7-12(14)18)17-20-16(22-25-17)11-6-2-4-8-13(11)19/h2-9H,1H3
InChIKeyLEPHCJIRJUISPG-UHFFFAOYSA-N
XLogP4.19
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.21
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-bromophenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(2-bromophenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole (CID 16956610) is 5-[1-(2-bromophenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(2-bromophenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(2-bromophenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole is Cc1c(-c2nc(-c3ccccc3F)no2)nnn1-c1ccccc1Br.
What is the InChIKey of 5-[1-(2-bromophenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is LEPHCJIRJUISPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrFN5O/c1-10-15(21-23-24(10)14-9-5-3-7-12(14)18)17-20-16(22-25-17)11-6-2-4-8-13(11)19/h2-9H,1H3.
What are the key properties of 5-[1-(2-bromophenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole?
5-[1-(2-bromophenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 400.21 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-bromophenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 16956610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).