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

C18H15BrN6O3 — CID 18776288

IUPAC5-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(Cn3nnc(-c4ccc(Br)cc4)n3)n2)cc1OC
InChIInChI=1S/C18H15BrN6O3/c1-26-14-8-5-12(9-15(14)27-2)17-20-16(28-23-17)10-25-22-18(21-24-25)11-3-6-13(19)7-4-11/h3-9H,10H2,1-2H3
InChIKeyUXMPISHCJMGLAI-UHFFFAOYSA-N
MW443.26 g/mol
LogP3.22
Rot. Bonds6

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

5-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 18776288) has the molecular formula C18H15BrN6O3 and a molecular weight of 443.26 g/mol. Its IUPAC name is 5-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID18776288
Molecular FormulaC18H15BrN6O3
Molecular Weight443.26 g/mol
Exact Mass442.04
IUPAC Name5-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(Cn3nnc(-c4ccc(Br)cc4)n3)n2)cc1OC
InChIInChI=1S/C18H15BrN6O3/c1-26-14-8-5-12(9-15(14)27-2)17-20-16(28-23-17)10-25-22-18(21-24-25)11-3-6-13(19)7-4-11/h3-9H,10H2,1-2H3
InChIKeyUXMPISHCJMGLAI-UHFFFAOYSA-N
XLogP3.22
TPSA100.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.26
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 46528837
3-(4-chlorophenyl)-5-[[5-(3-methoxyphenyl)tetrazol-2-yl]methyl]-1,2,4-oxadiazole
CID 17497344
3-(4-bromophenyl)-5-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1,2,4-oxadiazole
CID 50838653
3-(3,4-dimethoxyphenyl)-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 2980841
2-[(2-methoxy-5-methylphenyl)methyl]-5-(4-methylphenyl)tetrazole
CID 7630474
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-bromophenyl)acetate
CID 29356006
5-(3,4-dimethoxyphenyl)-2-[(2-methylpyrazol-3-yl)methyl]tetrazole
CID 84595829
3-(3-chlorophenyl)-5-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]-1,2,4-oxadiazole
CID 17490289
2-[(2-bromo-4-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)tetrazole
CID 55499439
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 17423413
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one
CID 126769322
3-(3-bromo-4-methoxyphenyl)-5-(methoxymethyl)-1,2,4-oxadiazole
CID 2040223

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (CID 18776288) is 5-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(Cn3nnc(-c4ccc(Br)cc4)n3)n2)cc1OC.
What is the InChIKey of 5-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is UXMPISHCJMGLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN6O3/c1-26-14-8-5-12(9-15(14)27-2)17-20-16(28-23-17)10-25-22-18(21-24-25)11-3-6-13(19)7-4-11/h3-9H,10H2,1-2H3.
What are the key properties of 5-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
5-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 443.26 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 18776288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).