2-(5,6-dimethylbenzotriazol-1-yl)-1-(4-methoxyphenyl)ethanone

C17H17N3O2 — CID 155560899

IUPAC2-(5,6-dimethylbenzotriazol-1-yl)-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)Cn2nnc3cc(C)c(C)cc32)cc1
InChIInChI=1S/C17H17N3O2/c1-11-8-15-16(9-12(11)2)20(19-18-15)10-17(21)13-4-6-14(22-3)7-5-13/h4-9H,10H2,1-3H3
InChIKeyKFTAZKPKUPBFII-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.94
Rot. Bonds4

About 2-(5,6-dimethylbenzotriazol-1-yl)-1-(4-methoxyphenyl)ethanone

2-(5,6-dimethylbenzotriazol-1-yl)-1-(4-methoxyphenyl)ethanone (PubChem CID 155560899) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-(5,6-dimethylbenzotriazol-1-yl)-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(5,6-dimethylbenzotriazol-1-yl)-1-(4-methoxyphenyl)ethanone
PubChem CID155560899
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name2-(5,6-dimethylbenzotriazol-1-yl)-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)Cn2nnc3cc(C)c(C)cc32)cc1
InChIInChI=1S/C17H17N3O2/c1-11-8-15-16(9-12(11)2)20(19-18-15)10-17(21)13-4-6-14(22-3)7-5-13/h4-9H,10H2,1-3H3
InChIKeyKFTAZKPKUPBFII-UHFFFAOYSA-N
XLogP2.94
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethylbenzotriazol-1-yl)-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-(5,6-dimethylbenzotriazol-1-yl)-1-(4-methoxyphenyl)ethanone (CID 155560899) is 2-(5,6-dimethylbenzotriazol-1-yl)-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(5,6-dimethylbenzotriazol-1-yl)-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-(5,6-dimethylbenzotriazol-1-yl)-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)Cn2nnc3cc(C)c(C)cc32)cc1.
What is the InChIKey of 2-(5,6-dimethylbenzotriazol-1-yl)-1-(4-methoxyphenyl)ethanone?
The InChIKey is KFTAZKPKUPBFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-11-8-15-16(9-12(11)2)20(19-18-15)10-17(21)13-4-6-14(22-3)7-5-13/h4-9H,10H2,1-3H3.
What are the key properties of 2-(5,6-dimethylbenzotriazol-1-yl)-1-(4-methoxyphenyl)ethanone?
2-(5,6-dimethylbenzotriazol-1-yl)-1-(4-methoxyphenyl)ethanone has a molecular weight of 295.34 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethylbenzotriazol-1-yl)-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 155560899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).