1-(4-methylbenzotriazol-1-yl)ethanone

C9H9N3O — CID 134294737

IUPAC1-(4-methylbenzotriazol-1-yl)ethanone
SMILESCC(=O)n1nnc2c(C)cccc21
InChIInChI=1S/C9H9N3O/c1-6-4-3-5-8-9(6)10-11-12(8)7(2)13/h3-5H,1-2H3
InChIKeyYAFDDEJOYTXJSA-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.40
Rot. Bonds

About 1-(4-methylbenzotriazol-1-yl)ethanone

1-(4-methylbenzotriazol-1-yl)ethanone (PubChem CID 134294737) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 1-(4-methylbenzotriazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-methylbenzotriazol-1-yl)ethanone
PubChem CID134294737
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name1-(4-methylbenzotriazol-1-yl)ethanone
SMILESCC(=O)n1nnc2c(C)cccc21
InChIInChI=1S/C9H9N3O/c1-6-4-3-5-8-9(6)10-11-12(8)7(2)13/h3-5H,1-2H3
InChIKeyYAFDDEJOYTXJSA-UHFFFAOYSA-N
XLogP1.40
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylbenzotriazol-1-yl)ethanone?
The IUPAC name of 1-(4-methylbenzotriazol-1-yl)ethanone (CID 134294737) is 1-(4-methylbenzotriazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-methylbenzotriazol-1-yl)ethanone?
The canonical SMILES for 1-(4-methylbenzotriazol-1-yl)ethanone is CC(=O)n1nnc2c(C)cccc21.
What is the InChIKey of 1-(4-methylbenzotriazol-1-yl)ethanone?
The InChIKey is YAFDDEJOYTXJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c1-6-4-3-5-8-9(6)10-11-12(8)7(2)13/h3-5H,1-2H3.
What are the key properties of 1-(4-methylbenzotriazol-1-yl)ethanone?
1-(4-methylbenzotriazol-1-yl)ethanone has a molecular weight of 175.19 g/mol, XLogP of 1.40, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylbenzotriazol-1-yl)ethanone is sourced from PubChem (CID 134294737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).