(3S)-1-(benzotriazol-1-yl)-3-phenylbutan-1-one

C16H15N3O — CID 40567507

IUPAC(3S)-1-(benzotriazol-1-yl)-3-phenylbutan-1-one
SMILESC[C@@H](CC(=O)n1nnc2ccccc21)c1ccccc1
InChIInChI=1S/C16H15N3O/c1-12(13-7-3-2-4-8-13)11-16(20)19-15-10-6-5-9-14(15)17-18-19/h2-10,12H,11H2,1H3/t12-/m0/s1
InChIKeyKXUNOBTVNZPACT-LBPRGKRZSA-N
MW265.32 g/mol
LogP3.27
Rot. Bonds3

About (3S)-1-(benzotriazol-1-yl)-3-phenylbutan-1-one

(3S)-1-(benzotriazol-1-yl)-3-phenylbutan-1-one (PubChem CID 40567507) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is (3S)-1-(benzotriazol-1-yl)-3-phenylbutan-1-one.

Molecular Properties

Compound Name(3S)-1-(benzotriazol-1-yl)-3-phenylbutan-1-one
PubChem CID40567507
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name(3S)-1-(benzotriazol-1-yl)-3-phenylbutan-1-one
SMILESC[C@@H](CC(=O)n1nnc2ccccc21)c1ccccc1
InChIInChI=1S/C16H15N3O/c1-12(13-7-3-2-4-8-13)11-16(20)19-15-10-6-5-9-14(15)17-18-19/h2-10,12H,11H2,1H3/t12-/m0/s1
InChIKeyKXUNOBTVNZPACT-LBPRGKRZSA-N
XLogP3.27
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-1-(benzotriazol-1-yl)-3-phenylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(benzotriazol-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 4796162
(3S)-3-amino-1-(benzotriazol-1-yl)pentane-1,4-dione
CID 121390098
N-ethyl-N-phenylbenzotriazole-1-carboxamide
CID 66688521
1-(benzotriazol-1-yl)-2-(4-methylphenoxy)ethanone
CID 14896987
1-(benzotriazol-1-yl)-2-(2-methoxyphenyl)ethanone
CID 1202370
2-(benzotriazol-1-yl)prop-2-enoic acid
CID 174497195
(2S)-3-(benzotriazol-1-yl)-2-methylpropanamide
CID 139088366
benzotriazol-1-yl-[4-(2-methylpropoxy)phenyl]methanone
CID 4937009
(3S)-3-(benzotriazol-1-yl)-1-phenylbutan-1-one
CID 139190791
3-(2-phenylpropyl)benzotriazole-5-carboxylic acid
CID 104591637
(4-benzhydrylpiperazin-1-yl)-(benzotriazol-1-yl)methanone
CID 71453311
1-(benzotriazol-1-yl)-3-(2-methoxyphenyl)propan-1-one
CID 58271079

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(benzotriazol-1-yl)-3-phenylbutan-1-one?
The IUPAC name of (3S)-1-(benzotriazol-1-yl)-3-phenylbutan-1-one (CID 40567507) is (3S)-1-(benzotriazol-1-yl)-3-phenylbutan-1-one.
What is the SMILES notation for (3S)-1-(benzotriazol-1-yl)-3-phenylbutan-1-one?
The canonical SMILES for (3S)-1-(benzotriazol-1-yl)-3-phenylbutan-1-one is C[C@@H](CC(=O)n1nnc2ccccc21)c1ccccc1.
What is the InChIKey of (3S)-1-(benzotriazol-1-yl)-3-phenylbutan-1-one?
The InChIKey is KXUNOBTVNZPACT-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15N3O/c1-12(13-7-3-2-4-8-13)11-16(20)19-15-10-6-5-9-14(15)17-18-19/h2-10,12H,11H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-1-(benzotriazol-1-yl)-3-phenylbutan-1-one?
(3S)-1-(benzotriazol-1-yl)-3-phenylbutan-1-one has a molecular weight of 265.32 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(benzotriazol-1-yl)-3-phenylbutan-1-one is sourced from PubChem (CID 40567507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).