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

C11H9BrN6O — CID 79530204

IUPAC1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine
SMILESNc1cn(Cc2nc(-c3cccc(Br)c3)no2)nn1
InChIInChI=1S/C11H9BrN6O/c12-8-3-1-2-7(4-8)11-14-10(19-16-11)6-18-5-9(13)15-17-18/h1-5H,6,13H2
InChIKeyQUNOVYPATRSMNS-UHFFFAOYSA-N
MW321.14 g/mol
LogP1.72
Rot. Bonds3

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

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine (PubChem CID 79530204) has the molecular formula C11H9BrN6O and a molecular weight of 321.14 g/mol. Its IUPAC name is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine.

Molecular Properties

Compound Name1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine
PubChem CID79530204
Molecular FormulaC11H9BrN6O
Molecular Weight321.14 g/mol
Exact Mass320.00
IUPAC Name1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine
SMILESNc1cn(Cc2nc(-c3cccc(Br)c3)no2)nn1
InChIInChI=1S/C11H9BrN6O/c12-8-3-1-2-7(4-8)11-14-10(19-16-11)6-18-5-9(13)15-17-18/h1-5H,6,13H2
InChIKeyQUNOVYPATRSMNS-UHFFFAOYSA-N
XLogP1.72
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.14
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-[[4-(aminomethyl)triazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]phenol
CID 107921120
3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole
CID 64787760
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3,4-diol
CID 106672017
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde
CID 66216210
[1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
CID 107916389
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 60683326
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(3-bromophenyl)-1,2,4-oxadiazole
CID 60916558
3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 81073510
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63348158
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79463985
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine
CID 66219109
(3R)-1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol
CID 78963343

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine?
The IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine (CID 79530204) is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine.
What is the SMILES notation for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine?
The canonical SMILES for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine is Nc1cn(Cc2nc(-c3cccc(Br)c3)no2)nn1.
What is the InChIKey of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine?
The InChIKey is QUNOVYPATRSMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN6O/c12-8-3-1-2-7(4-8)11-14-10(19-16-11)6-18-5-9(13)15-17-18/h1-5H,6,13H2.
What are the key properties of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine?
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine has a molecular weight of 321.14 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine is sourced from PubChem (CID 79530204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).