2-(3,4-dimethoxyphenyl)-1-(3-methyltriazol-4-yl)ethanone

C13H15N3O3 — CID 114685647

IUPAC2-(3,4-dimethoxyphenyl)-1-(3-methyltriazol-4-yl)ethanone
SMILESCOc1ccc(CC(=O)c2cnnn2C)cc1OC
InChIInChI=1S/C13H15N3O3/c1-16-10(8-14-15-16)11(17)6-9-4-5-12(18-2)13(7-9)19-3/h4-5,7-8H,6H2,1-3H3
InChIKeyCWHMUCPBRJQDCY-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.26
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-1-(3-methyltriazol-4-yl)ethanone

2-(3,4-dimethoxyphenyl)-1-(3-methyltriazol-4-yl)ethanone (PubChem CID 114685647) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-(3-methyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-(3-methyltriazol-4-yl)ethanone
PubChem CID114685647
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-(3,4-dimethoxyphenyl)-1-(3-methyltriazol-4-yl)ethanone
SMILESCOc1ccc(CC(=O)c2cnnn2C)cc1OC
InChIInChI=1S/C13H15N3O3/c1-16-10(8-14-15-16)11(17)6-9-4-5-12(18-2)13(7-9)19-3/h4-5,7-8H,6H2,1-3H3
InChIKeyCWHMUCPBRJQDCY-UHFFFAOYSA-N
XLogP1.26
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-(2-methylpyrazol-3-yl)ethanone
CID 63960954
2-(3,4-dimethoxyphenyl)-1-(1-methylimidazol-4-yl)ethanone
CID 114272615
2-(3,4-dimethoxyphenyl)-1-(3,5-dimethylphenyl)ethanone
CID 60919062
2-(3,4-dimethoxyphenyl)-1-(3-methyltriazol-4-yl)ethanamine
CID 114687245
2-[3-(difluoromethoxy)-4-methoxyphenyl]-N-(3-methyltriazol-4-yl)sulfonylacetamide
CID 166246553
2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)ethanone
CID 43339993
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
N'-acetyl-2-(3,4-dimethoxyphenyl)acetohydrazide
CID 799227
1-(3,4-dimethoxyphenyl)-4-hydroxybutane-2,3-dione
CID 69126114
methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate
CID 15852024
1-(2,5-dichlorothiophen-3-yl)-2-(3,4-dimethoxyphenyl)ethanone
CID 43344752
2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
CID 53346891

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(3-methyltriazol-4-yl)ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(3-methyltriazol-4-yl)ethanone (CID 114685647) is 2-(3,4-dimethoxyphenyl)-1-(3-methyltriazol-4-yl)ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-(3-methyltriazol-4-yl)ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-(3-methyltriazol-4-yl)ethanone is COc1ccc(CC(=O)c2cnnn2C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-(3-methyltriazol-4-yl)ethanone?
The InChIKey is CWHMUCPBRJQDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-16-10(8-14-15-16)11(17)6-9-4-5-12(18-2)13(7-9)19-3/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-(3-methyltriazol-4-yl)ethanone?
2-(3,4-dimethoxyphenyl)-1-(3-methyltriazol-4-yl)ethanone has a molecular weight of 261.28 g/mol, XLogP of 1.26, 5 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-(3-methyltriazol-4-yl)ethanone is sourced from PubChem (CID 114685647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).