1-(2-methylbenzotriazol-5-yl)ethanone

C9H9N3O — CID 84750928

IUPAC1-(2-methylbenzotriazol-5-yl)ethanone
SMILESCC(=O)c1ccc2nn(C)nc2c1
InChIInChI=1S/C9H9N3O/c1-6(13)7-3-4-8-9(5-7)11-12(2)10-8/h3-5H,1-2H3
InChIKeyIADSYEPTEGXZML-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.17
Rot. Bonds1

About 1-(2-methylbenzotriazol-5-yl)ethanone

1-(2-methylbenzotriazol-5-yl)ethanone (PubChem CID 84750928) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 1-(2-methylbenzotriazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(2-methylbenzotriazol-5-yl)ethanone
PubChem CID84750928
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name1-(2-methylbenzotriazol-5-yl)ethanone
SMILESCC(=O)c1ccc2nn(C)nc2c1
InChIInChI=1S/C9H9N3O/c1-6(13)7-3-4-8-9(5-7)11-12(2)10-8/h3-5H,1-2H3
InChIKeyIADSYEPTEGXZML-UHFFFAOYSA-N
XLogP1.17
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methylbenzimidazol-5-yl)ethanone
CID 39103959
ethyl 5-acetylbenzotriazole-2-carboxylate
CID 21059177
1-(2,1,3-benzoselenadiazol-5-yl)ethanone
CID 21216050
1-(2-chloro-1-methylbenzimidazol-5-yl)ethanone
CID 83834351
(6-acetylbenzotriazol-1-yl) acetate
CID 163253739
1-(3-cyclopropylbenzotriazol-5-yl)ethanone
CID 83880884
1-(3-cyclopropylbenzimidazol-5-yl)ethanone
CID 83880677
5-tert-butyl-2-methylbenzotriazole
CID 138667853
1-(2-acetyl-1-ethylbenzimidazol-5-yl)ethanone
CID 21025939
1-(3-cyclobutyl-2-methylindazol-6-yl)ethanone
CID 105485675
4-acetylcyclohepta-2,4,6-trien-1-one
CID 45085895
1-(3-chloro-2-ethylindazol-5-yl)ethanone
CID 84725176

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbenzotriazol-5-yl)ethanone?
The IUPAC name of 1-(2-methylbenzotriazol-5-yl)ethanone (CID 84750928) is 1-(2-methylbenzotriazol-5-yl)ethanone.
What is the SMILES notation for 1-(2-methylbenzotriazol-5-yl)ethanone?
The canonical SMILES for 1-(2-methylbenzotriazol-5-yl)ethanone is CC(=O)c1ccc2nn(C)nc2c1.
What is the InChIKey of 1-(2-methylbenzotriazol-5-yl)ethanone?
The InChIKey is IADSYEPTEGXZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c1-6(13)7-3-4-8-9(5-7)11-12(2)10-8/h3-5H,1-2H3.
What are the key properties of 1-(2-methylbenzotriazol-5-yl)ethanone?
1-(2-methylbenzotriazol-5-yl)ethanone has a molecular weight of 175.19 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbenzotriazol-5-yl)ethanone is sourced from PubChem (CID 84750928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).