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

C17H13BrN6O2 — CID 16833201

IUPAC3-(4-bromophenyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine
SMILESCOc1ccc(-c2noc(-c3nnn(-c4ccc(Br)cc4)c3N)n2)cc1
InChIInChI=1S/C17H13BrN6O2/c1-25-13-8-2-10(3-9-13)16-20-17(26-22-16)14-15(19)24(23-21-14)12-6-4-11(18)5-7-12/h2-9H,19H2,1H3
InChIKeySDEGLJYDZNGSJX-UHFFFAOYSA-N
MW413.24 g/mol
LogP3.34
Rot. Bonds4

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

3-(4-bromophenyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine (PubChem CID 16833201) has the molecular formula C17H13BrN6O2 and a molecular weight of 413.24 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine
PubChem CID16833201
Molecular FormulaC17H13BrN6O2
Molecular Weight413.24 g/mol
Exact Mass412.03
IUPAC Name3-(4-bromophenyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine
SMILESCOc1ccc(-c2noc(-c3nnn(-c4ccc(Br)cc4)c3N)n2)cc1
InChIInChI=1S/C17H13BrN6O2/c1-25-13-8-2-10(3-9-13)16-20-17(26-22-16)14-15(19)24(23-21-14)12-6-4-11(18)5-7-12/h2-9H,19H2,1H3
InChIKeySDEGLJYDZNGSJX-UHFFFAOYSA-N
XLogP3.34
TPSA104.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.24
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-methoxyphenyl)-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine
CID 20904477
5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(4-bromophenyl)triazol-4-amine
CID 16832866
5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-phenyltriazol-4-amine
CID 20904427
5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(3,4-dimethoxyphenyl)triazol-4-amine
CID 7183538
3-(4-ethoxyphenyl)-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)triazol-4-amine
CID 7185254
5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 18592225
5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-phenyl-1,2,4-oxadiazole
CID 20937913
3-(2,5-dimethoxyphenyl)-5-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine
CID 18591859
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91889369
5-(4-ethylphenyl)-3-(4-methoxyphenyl)triazol-4-amine
CID 82370104
5-(3,5-dimethoxyphenyl)-3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-1,2,4-oxadiazole
CID 53170093
3-(1,3-benzodioxol-5-yl)-5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-oxadiazole
CID 20938019

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine?
The IUPAC name of 3-(4-bromophenyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine (CID 16833201) is 3-(4-bromophenyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine.
What is the SMILES notation for 3-(4-bromophenyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine?
The canonical SMILES for 3-(4-bromophenyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine is COc1ccc(-c2noc(-c3nnn(-c4ccc(Br)cc4)c3N)n2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine?
The InChIKey is SDEGLJYDZNGSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN6O2/c1-25-13-8-2-10(3-9-13)16-20-17(26-22-16)14-15(19)24(23-21-14)12-6-4-11(18)5-7-12/h2-9H,19H2,1H3.
What are the key properties of 3-(4-bromophenyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine?
3-(4-bromophenyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine has a molecular weight of 413.24 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine is sourced from PubChem (CID 16833201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).