2-(3,4-dimethoxyphenyl)-1-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]ethanone

C23H27N3O3 — CID 147434709

IUPAC2-(3,4-dimethoxyphenyl)-1-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]ethanone
SMILESCOc1ccc(CC(=O)c2nnn(Cc3ccc(C(C)C)cc3)c2C)cc1OC
InChIInChI=1S/C23H27N3O3/c1-15(2)19-9-6-17(7-10-19)14-26-16(3)23(24-25-26)20(27)12-18-8-11-21(28-4)22(13-18)29-5/h6-11,13,15H,12,14H2,1-5H3
InChIKeyDVAIRTWTUIIYGE-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.20
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)-1-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]ethanone

2-(3,4-dimethoxyphenyl)-1-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]ethanone (PubChem CID 147434709) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]ethanone
PubChem CID147434709
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]ethanone
SMILESCOc1ccc(CC(=O)c2nnn(Cc3ccc(C(C)C)cc3)c2C)cc1OC
InChIInChI=1S/C23H27N3O3/c1-15(2)19-9-6-17(7-10-19)14-26-16(3)23(24-25-26)20(27)12-18-8-11-21(28-4)22(13-18)29-5/h6-11,13,15H,12,14H2,1-5H3
InChIKeyDVAIRTWTUIIYGE-UHFFFAOYSA-N
XLogP4.20
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(3,4-dimethoxyphenyl)-1-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]ethanone with MolForge

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 53193037
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 8025380
2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 109003078
1-(4-chloro-2-methoxyphenyl)-2-(4-propan-2-ylphenyl)ethanone
CID 114968366
2-(3,4-dimethoxyphenyl)-1-(3-methyltriazol-4-yl)ethanone
CID 114685647
ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580
2-(3,4-dimethoxyphenyl)-1-(3,5-dimethylphenyl)ethanone
CID 60919062
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide
CID 19341366
1-(2,5-dichlorothiophen-3-yl)-2-(3,4-dimethoxyphenyl)ethanone
CID 43344752
2-(3,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 17329640
methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 59583410

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]ethanone (CID 147434709) is 2-(3,4-dimethoxyphenyl)-1-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]ethanone is COc1ccc(CC(=O)c2nnn(Cc3ccc(C(C)C)cc3)c2C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]ethanone?
The InChIKey is DVAIRTWTUIIYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-15(2)19-9-6-17(7-10-19)14-26-16(3)23(24-25-26)20(27)12-18-8-11-21(28-4)22(13-18)29-5/h6-11,13,15H,12,14H2,1-5H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]ethanone has a molecular weight of 393.49 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]ethanone is sourced from PubChem (CID 147434709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).