1-(benzotriazol-2-yl)propan-2-one

C9H9N3O — CID 3787769

IUPAC1-(benzotriazol-2-yl)propan-2-one
SMILESCC(=O)Cn1nc2ccccc2n1
InChIInChI=1S/C9H9N3O/c1-7(13)6-12-10-8-4-2-3-5-9(8)11-12/h2-5H,6H2,1H3
InChIKeyAKIUPVAVFFDFCK-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.02
Rot. Bonds2

About 1-(benzotriazol-2-yl)propan-2-one

1-(benzotriazol-2-yl)propan-2-one (PubChem CID 3787769) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 1-(benzotriazol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(benzotriazol-2-yl)propan-2-one
PubChem CID3787769
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name1-(benzotriazol-2-yl)propan-2-one
SMILESCC(=O)Cn1nc2ccccc2n1
InChIInChI=1S/C9H9N3O/c1-7(13)6-12-10-8-4-2-3-5-9(8)11-12/h2-5H,6H2,1H3
InChIKeyAKIUPVAVFFDFCK-UHFFFAOYSA-N
XLogP1.02
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-2-yl)propan-2-one?
The IUPAC name of 1-(benzotriazol-2-yl)propan-2-one (CID 3787769) is 1-(benzotriazol-2-yl)propan-2-one.
What is the SMILES notation for 1-(benzotriazol-2-yl)propan-2-one?
The canonical SMILES for 1-(benzotriazol-2-yl)propan-2-one is CC(=O)Cn1nc2ccccc2n1.
What is the InChIKey of 1-(benzotriazol-2-yl)propan-2-one?
The InChIKey is AKIUPVAVFFDFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c1-7(13)6-12-10-8-4-2-3-5-9(8)11-12/h2-5H,6H2,1H3.
What are the key properties of 1-(benzotriazol-2-yl)propan-2-one?
1-(benzotriazol-2-yl)propan-2-one has a molecular weight of 175.19 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-2-yl)propan-2-one is sourced from PubChem (CID 3787769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).