1-(2H-benzotriazol-5-yl)pentan-3-one

C11H13N3O — CID 163253722

IUPAC1-(2H-benzotriazol-5-yl)pentan-3-one
SMILESCCC(=O)CCc1ccc2n[nH]nc2c1
InChIInChI=1S/C11H13N3O/c1-2-9(15)5-3-8-4-6-10-11(7-8)13-14-12-10/h4,6-7H,2-3,5H2,1H3,(H,12,13,14)
InChIKeyWPSVLWLPPKYNES-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.87
Rot. Bonds4

About 1-(2H-benzotriazol-5-yl)pentan-3-one

1-(2H-benzotriazol-5-yl)pentan-3-one (PubChem CID 163253722) has the molecular formula C11H13N3O and a molecular weight of 203.24 g/mol. Its IUPAC name is 1-(2H-benzotriazol-5-yl)pentan-3-one.

Molecular Properties

Compound Name1-(2H-benzotriazol-5-yl)pentan-3-one
PubChem CID163253722
Molecular FormulaC11H13N3O
Molecular Weight203.24 g/mol
Exact Mass203.11
IUPAC Name1-(2H-benzotriazol-5-yl)pentan-3-one
SMILESCCC(=O)CCc1ccc2n[nH]nc2c1
InChIInChI=1S/C11H13N3O/c1-2-9(15)5-3-8-4-6-10-11(7-8)13-14-12-10/h4,6-7H,2-3,5H2,1H3,(H,12,13,14)
InChIKeyWPSVLWLPPKYNES-UHFFFAOYSA-N
XLogP1.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2H-benzotriazol-5-yl)pentan-3-one?
The IUPAC name of 1-(2H-benzotriazol-5-yl)pentan-3-one (CID 163253722) is 1-(2H-benzotriazol-5-yl)pentan-3-one.
What is the SMILES notation for 1-(2H-benzotriazol-5-yl)pentan-3-one?
The canonical SMILES for 1-(2H-benzotriazol-5-yl)pentan-3-one is CCC(=O)CCc1ccc2n[nH]nc2c1.
What is the InChIKey of 1-(2H-benzotriazol-5-yl)pentan-3-one?
The InChIKey is WPSVLWLPPKYNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c1-2-9(15)5-3-8-4-6-10-11(7-8)13-14-12-10/h4,6-7H,2-3,5H2,1H3,(H,12,13,14).
What are the key properties of 1-(2H-benzotriazol-5-yl)pentan-3-one?
1-(2H-benzotriazol-5-yl)pentan-3-one has a molecular weight of 203.24 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-benzotriazol-5-yl)pentan-3-one is sourced from PubChem (CID 163253722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).