1-(benzotriazol-1-yl)-4-phenylbutan-2-one

C16H15N3O — CID 23852613

IUPAC1-(benzotriazol-1-yl)-4-phenylbutan-2-one
SMILESO=C(CCc1ccccc1)Cn1nnc2ccccc21
InChIInChI=1S/C16H15N3O/c20-14(11-10-13-6-2-1-3-7-13)12-19-16-9-5-4-8-15(16)17-18-19/h1-9H,10-12H2
InChIKeyCCBGGVSWXBHKGS-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.63
Rot. Bonds5

About 1-(benzotriazol-1-yl)-4-phenylbutan-2-one

1-(benzotriazol-1-yl)-4-phenylbutan-2-one (PubChem CID 23852613) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-4-phenylbutan-2-one.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-4-phenylbutan-2-one
PubChem CID23852613
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name1-(benzotriazol-1-yl)-4-phenylbutan-2-one
SMILESO=C(CCc1ccccc1)Cn1nnc2ccccc21
InChIInChI=1S/C16H15N3O/c20-14(11-10-13-6-2-1-3-7-13)12-19-16-9-5-4-8-15(16)17-18-19/h1-9H,10-12H2
InChIKeyCCBGGVSWXBHKGS-UHFFFAOYSA-N
XLogP2.63
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-4-phenylbutan-2-one?
The IUPAC name of 1-(benzotriazol-1-yl)-4-phenylbutan-2-one (CID 23852613) is 1-(benzotriazol-1-yl)-4-phenylbutan-2-one.
What is the SMILES notation for 1-(benzotriazol-1-yl)-4-phenylbutan-2-one?
The canonical SMILES for 1-(benzotriazol-1-yl)-4-phenylbutan-2-one is O=C(CCc1ccccc1)Cn1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)-4-phenylbutan-2-one?
The InChIKey is CCBGGVSWXBHKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O/c20-14(11-10-13-6-2-1-3-7-13)12-19-16-9-5-4-8-15(16)17-18-19/h1-9H,10-12H2.
What are the key properties of 1-(benzotriazol-1-yl)-4-phenylbutan-2-one?
1-(benzotriazol-1-yl)-4-phenylbutan-2-one has a molecular weight of 265.32 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-4-phenylbutan-2-one is sourced from PubChem (CID 23852613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).