3-(3-bromo-4-methoxyphenyl)-4-(2,3,4,5,6-pentamethylphenyl)-1,2,4-triazole

C20H22BrN3O — CID 58947341

IUPAC3-(3-bromo-4-methoxyphenyl)-4-(2,3,4,5,6-pentamethylphenyl)-1,2,4-triazole
SMILESCOc1ccc(-c2nncn2-c2c(C)c(C)c(C)c(C)c2C)cc1Br
InChIInChI=1S/C20H22BrN3O/c1-11-12(2)14(4)19(15(5)13(11)3)24-10-22-23-20(24)16-7-8-18(25-6)17(21)9-16/h7-10H,1-6H3
InChIKeyJWKSUGORNZBJPK-UHFFFAOYSA-N
MW400.32 g/mol
LogP5.25
Rot. Bonds3

About 3-(3-bromo-4-methoxyphenyl)-4-(2,3,4,5,6-pentamethylphenyl)-1,2,4-triazole

3-(3-bromo-4-methoxyphenyl)-4-(2,3,4,5,6-pentamethylphenyl)-1,2,4-triazole (PubChem CID 58947341) has the molecular formula C20H22BrN3O and a molecular weight of 400.32 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-4-(2,3,4,5,6-pentamethylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-4-(2,3,4,5,6-pentamethylphenyl)-1,2,4-triazole
PubChem CID58947341
Molecular FormulaC20H22BrN3O
Molecular Weight400.32 g/mol
Exact Mass399.09
IUPAC Name3-(3-bromo-4-methoxyphenyl)-4-(2,3,4,5,6-pentamethylphenyl)-1,2,4-triazole
SMILESCOc1ccc(-c2nncn2-c2c(C)c(C)c(C)c(C)c2C)cc1Br
InChIInChI=1S/C20H22BrN3O/c1-11-12(2)14(4)19(15(5)13(11)3)24-10-22-23-20(24)16-7-8-18(25-6)17(21)9-16/h7-10H,1-6H3
InChIKeyJWKSUGORNZBJPK-UHFFFAOYSA-N
XLogP5.25
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.32
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-bromo-4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 95910749
3-(3,4-dimethoxyphenyl)-4-propan-2-yl-1,2,4-triazole
CID 113301041
3-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-5-amine
CID 61033459
2-(3-bromo-4-methoxyphenyl)-1-(1-methylimidazol-2-yl)imidazole
CID 58947204
2-bromo-5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazole
CID 114771100
3-(3-bromo-4-methylphenyl)-4-methyl-1,2,4-triazole
CID 115395408
3-(3-bromo-4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
CID 105392943
3-[5-(3-bromo-4-methoxyphenyl)tetrazol-1-yl]propanoic acid
CID 66041010
[2-(3-bromo-4-methoxyphenyl)-1-methylbenzimidazol-5-yl]methanamine
CID 65040239
4-(3-bromo-4-methoxyphenyl)-2,5-dimethyl-1,3-oxazole
CID 115051830
[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 82131112
2-(3-bromo-4-methoxyphenyl)-4,5-dimethyl-1,3-oxazole
CID 82489418

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-4-(2,3,4,5,6-pentamethylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-4-(2,3,4,5,6-pentamethylphenyl)-1,2,4-triazole (CID 58947341) is 3-(3-bromo-4-methoxyphenyl)-4-(2,3,4,5,6-pentamethylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-4-(2,3,4,5,6-pentamethylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-4-(2,3,4,5,6-pentamethylphenyl)-1,2,4-triazole is COc1ccc(-c2nncn2-c2c(C)c(C)c(C)c(C)c2C)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-4-(2,3,4,5,6-pentamethylphenyl)-1,2,4-triazole?
The InChIKey is JWKSUGORNZBJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O/c1-11-12(2)14(4)19(15(5)13(11)3)24-10-22-23-20(24)16-7-8-18(25-6)17(21)9-16/h7-10H,1-6H3.
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-4-(2,3,4,5,6-pentamethylphenyl)-1,2,4-triazole?
3-(3-bromo-4-methoxyphenyl)-4-(2,3,4,5,6-pentamethylphenyl)-1,2,4-triazole has a molecular weight of 400.32 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-4-(2,3,4,5,6-pentamethylphenyl)-1,2,4-triazole is sourced from PubChem (CID 58947341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).