5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(4-bromophenyl)triazol-4-amine

C17H11BrN6O3 — CID 16832866

IUPAC5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(4-bromophenyl)triazol-4-amine
SMILESNc1c(-c2nc(-c3ccc4c(c3)OCO4)no2)nnn1-c1ccc(Br)cc1
InChIInChI=1S/C17H11BrN6O3/c18-10-2-4-11(5-3-10)24-15(19)14(21-23-24)17-20-16(22-27-17)9-1-6-12-13(7-9)26-8-25-12/h1-7H,8,19H2
InChIKeyFQUSDFMTKZUPBS-UHFFFAOYSA-N
MW427.22 g/mol
LogP3.06
Rot. Bonds3

About 5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(4-bromophenyl)triazol-4-amine

5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(4-bromophenyl)triazol-4-amine (PubChem CID 16832866) has the molecular formula C17H11BrN6O3 and a molecular weight of 427.22 g/mol. Its IUPAC name is 5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(4-bromophenyl)triazol-4-amine.

Molecular Properties

Compound Name5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(4-bromophenyl)triazol-4-amine
PubChem CID16832866
Molecular FormulaC17H11BrN6O3
Molecular Weight427.22 g/mol
Exact Mass426.01
IUPAC Name5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(4-bromophenyl)triazol-4-amine
SMILESNc1c(-c2nc(-c3ccc4c(c3)OCO4)no2)nnn1-c1ccc(Br)cc1
InChIInChI=1S/C17H11BrN6O3/c18-10-2-4-11(5-3-10)24-15(19)14(21-23-24)17-20-16(22-27-17)9-1-6-12-13(7-9)26-8-25-12/h1-7H,8,19H2
InChIKeyFQUSDFMTKZUPBS-UHFFFAOYSA-N
XLogP3.06
TPSA114.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.22
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(4-bromophenyl)triazol-4-amine?
The IUPAC name of 5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(4-bromophenyl)triazol-4-amine (CID 16832866) is 5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(4-bromophenyl)triazol-4-amine.
What is the SMILES notation for 5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(4-bromophenyl)triazol-4-amine?
The canonical SMILES for 5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(4-bromophenyl)triazol-4-amine is Nc1c(-c2nc(-c3ccc4c(c3)OCO4)no2)nnn1-c1ccc(Br)cc1.
What is the InChIKey of 5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(4-bromophenyl)triazol-4-amine?
The InChIKey is FQUSDFMTKZUPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN6O3/c18-10-2-4-11(5-3-10)24-15(19)14(21-23-24)17-20-16(22-27-17)9-1-6-12-13(7-9)26-8-25-12/h1-7H,8,19H2.
What are the key properties of 5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(4-bromophenyl)triazol-4-amine?
5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(4-bromophenyl)triazol-4-amine has a molecular weight of 427.22 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(4-bromophenyl)triazol-4-amine is sourced from PubChem (CID 16832866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).