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

C16H15N3O — CID 139190791

IUPAC(3S)-3-(benzotriazol-1-yl)-1-phenylbutan-1-one
SMILESC[C@@H](CC(=O)c1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C16H15N3O/c1-12(11-16(20)13-7-3-2-4-8-13)19-15-10-6-5-9-14(15)17-18-19/h2-10,12H,11H2,1H3/t12-/m0/s1
InChIKeyCQGLQIRREZTPLK-LBPRGKRZSA-N
MW265.32 g/mol
LogP3.27
Rot. Bonds4

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

(3S)-3-(benzotriazol-1-yl)-1-phenylbutan-1-one (PubChem CID 139190791) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is (3S)-3-(benzotriazol-1-yl)-1-phenylbutan-1-one.

Molecular Properties

Compound Name(3S)-3-(benzotriazol-1-yl)-1-phenylbutan-1-one
PubChem CID139190791
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name(3S)-3-(benzotriazol-1-yl)-1-phenylbutan-1-one
SMILESC[C@@H](CC(=O)c1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C16H15N3O/c1-12(11-16(20)13-7-3-2-4-8-13)19-15-10-6-5-9-14(15)17-18-19/h2-10,12H,11H2,1H3/t12-/m0/s1
InChIKeyCQGLQIRREZTPLK-LBPRGKRZSA-N
XLogP3.27
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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

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Related Compounds

5-(benzotriazol-1-yl)-1-hydroxy-1-phenylhex-1-en-3-one
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(E)-3-(benzotriazol-1-yl)-1,5-diphenylpent-4-en-1-one
CID 53391597
4-(benzotriazol-1-yl)-6-chloro-1,3-diphenylhex-5-en-1-one
CID 3343687
3-(benzotriazol-1-yl)butan-1-ol
CID 130123820
(3S)-3-(benzotriazol-1-yl)butan-1-ol
CID 102325183
N-[1-(benzotriazol-1-yl)ethyl]benzamide
CID 5121940
N-[2-benzamido-1,2-bis(benzotriazol-1-yl)ethyl]benzamide
CID 3504481
1-(benzotriazol-1-yl)propyl benzoate
CID 3780036
3-butan-2-ylbenzotriazole-5-carboxylic acid
CID 82784400
3-(4-methylpentan-2-yl)benzotriazole-5-carboxylic acid
CID 82784687
N-[1-(benzotriazol-1-yl)propyl]benzamide
CID 3733737
3-(benzotriazol-1-yl)-1-phenylpropan-1-one
CID 3759222

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(benzotriazol-1-yl)-1-phenylbutan-1-one?
The IUPAC name of (3S)-3-(benzotriazol-1-yl)-1-phenylbutan-1-one (CID 139190791) is (3S)-3-(benzotriazol-1-yl)-1-phenylbutan-1-one.
What is the SMILES notation for (3S)-3-(benzotriazol-1-yl)-1-phenylbutan-1-one?
The canonical SMILES for (3S)-3-(benzotriazol-1-yl)-1-phenylbutan-1-one is C[C@@H](CC(=O)c1ccccc1)n1nnc2ccccc21.
What is the InChIKey of (3S)-3-(benzotriazol-1-yl)-1-phenylbutan-1-one?
The InChIKey is CQGLQIRREZTPLK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15N3O/c1-12(11-16(20)13-7-3-2-4-8-13)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)-3-(benzotriazol-1-yl)-1-phenylbutan-1-one?
(3S)-3-(benzotriazol-1-yl)-1-phenylbutan-1-one has a molecular weight of 265.32 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(benzotriazol-1-yl)-1-phenylbutan-1-one is sourced from PubChem (CID 139190791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).