[1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine

C13H13BrN6O — CID 107916389

IUPAC[1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
SMILESCc1ccc(-c2noc(Cn3cc(CN)nn3)n2)cc1Br
InChIInChI=1S/C13H13BrN6O/c1-8-2-3-9(4-11(8)14)13-16-12(21-18-13)7-20-6-10(5-15)17-19-20/h2-4,6H,5,7,15H2,1H3
InChIKeyGXYGSKMCNAOZIK-UHFFFAOYSA-N
MW349.19 g/mol
LogP1.91
Rot. Bonds4

About [1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine

[1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine (PubChem CID 107916389) has the molecular formula C13H13BrN6O and a molecular weight of 349.19 g/mol. Its IUPAC name is [1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
PubChem CID107916389
Molecular FormulaC13H13BrN6O
Molecular Weight349.19 g/mol
Exact Mass348.03
IUPAC Name[1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
SMILESCc1ccc(-c2noc(Cn3cc(CN)nn3)n2)cc1Br
InChIInChI=1S/C13H13BrN6O/c1-8-2-3-9(4-11(8)14)13-16-12(21-18-13)7-20-6-10(5-15)17-19-20/h2-4,6H,5,7,15H2,1H3
InChIKeyGXYGSKMCNAOZIK-UHFFFAOYSA-N
XLogP1.91
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine with MolForge

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Related Compounds

[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82487508
3-[5-[[4-(aminomethyl)triazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]phenol
CID 107921120
5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 62401990
2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 82489421
[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanol
CID 62401112
[1-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
CID 115458341
6-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 104880999
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 104881000
2-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
CID 107916319
[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanol
CID 62399980
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 107915745
[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methanamine
CID 62055902

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine (CID 107916389) is [1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine is Cc1ccc(-c2noc(Cn3cc(CN)nn3)n2)cc1Br.
What is the InChIKey of [1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine?
The InChIKey is GXYGSKMCNAOZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN6O/c1-8-2-3-9(4-11(8)14)13-16-12(21-18-13)7-20-6-10(5-15)17-19-20/h2-4,6H,5,7,15H2,1H3.
What are the key properties of [1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine?
[1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine has a molecular weight of 349.19 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine is sourced from PubChem (CID 107916389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).