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

C19H16BrN5O3 — CID 18592225

IUPAC5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(-c3nnn(-c4ccc(Br)cc4)c3C)n2)cc1OC
InChIInChI=1S/C19H16BrN5O3/c1-11-17(22-24-25(11)14-7-5-13(20)6-8-14)19-21-18(23-28-19)12-4-9-15(26-2)16(10-12)27-3/h4-10H,1-3H3
InChIKeyBAJYMATWYQDSHB-UHFFFAOYSA-N
MW442.27 g/mol
LogP4.07
Rot. Bonds5

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

5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 18592225) has the molecular formula C19H16BrN5O3 and a molecular weight of 442.27 g/mol. Its IUPAC name is 5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID18592225
Molecular FormulaC19H16BrN5O3
Molecular Weight442.27 g/mol
Exact Mass441.04
IUPAC Name5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(-c3nnn(-c4ccc(Br)cc4)c3C)n2)cc1OC
InChIInChI=1S/C19H16BrN5O3/c1-11-17(22-24-25(11)14-7-5-13(20)6-8-14)19-21-18(23-28-19)12-4-9-15(26-2)16(10-12)27-3/h4-10H,1-3H3
InChIKeyBAJYMATWYQDSHB-UHFFFAOYSA-N
XLogP4.07
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.27
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-phenyl-1,2,4-oxadiazole
CID 20937913
3-(1,3-benzodioxol-5-yl)-5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-oxadiazole
CID 20938019
3-(4-bromophenyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine
CID 16833201
5-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 16804761
5-(3,5-dimethoxyphenyl)-3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-1,2,4-oxadiazole
CID 53170093
3-(4-methylphenyl)-5-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-oxadiazole
CID 17015661
5-[1-(3-ethylphenyl)-5-methyltriazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 20938065
5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(3,4-dimethoxyphenyl)triazol-4-amine
CID 7183538
5-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole
CID 8721572
5-(2-methoxyphenyl)-3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-oxadiazole
CID 53170080
5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(4-bromophenyl)triazol-4-amine
CID 16832866
2-(3,4-dimethoxyphenyl)-5-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]-1,3,4-oxadiazole
CID 155809315

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (CID 18592225) is 5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(-c3nnn(-c4ccc(Br)cc4)c3C)n2)cc1OC.
What is the InChIKey of 5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is BAJYMATWYQDSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O3/c1-11-17(22-24-25(11)14-7-5-13(20)6-8-14)19-21-18(23-28-19)12-4-9-15(26-2)16(10-12)27-3/h4-10H,1-3H3.
What are the key properties of 5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 442.27 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 18592225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).