5-(benzotriazol-1-yl)-1-hydroxy-1-phenylhex-1-en-3-one

C18H17N3O2 — CID 3812002

IUPAC5-(benzotriazol-1-yl)-1-hydroxy-1-phenylhex-1-en-3-one
SMILESCC(CC(=O)C=C(O)c1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C18H17N3O2/c1-13(21-17-10-6-5-9-16(17)19-20-21)11-15(22)12-18(23)14-7-3-2-4-8-14/h2-10,12-13,23H,11H2,1H3
InChIKeyOUCDBMOEJVBJAW-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.55
Rot. Bonds5

About 5-(benzotriazol-1-yl)-1-hydroxy-1-phenylhex-1-en-3-one

5-(benzotriazol-1-yl)-1-hydroxy-1-phenylhex-1-en-3-one (PubChem CID 3812002) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 5-(benzotriazol-1-yl)-1-hydroxy-1-phenylhex-1-en-3-one.

Molecular Properties

Compound Name5-(benzotriazol-1-yl)-1-hydroxy-1-phenylhex-1-en-3-one
PubChem CID3812002
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name5-(benzotriazol-1-yl)-1-hydroxy-1-phenylhex-1-en-3-one
SMILESCC(CC(=O)C=C(O)c1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C18H17N3O2/c1-13(21-17-10-6-5-9-16(17)19-20-21)11-15(22)12-18(23)14-7-3-2-4-8-14/h2-10,12-13,23H,11H2,1H3
InChIKeyOUCDBMOEJVBJAW-UHFFFAOYSA-N
XLogP3.55
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(benzotriazol-1-yl)-1-phenylbutan-1-one
CID 139190791
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
(E)-3-(benzotriazol-1-yl)-1,5-diphenylpent-4-en-1-one
CID 53391597
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
4-(benzotriazol-1-yl)-6-chloro-1,3-diphenylhex-5-en-1-one
CID 3343687
2-(benzotriazol-1-yl)-3-methylbutanamide
CID 46840686

Frequently Asked Questions

What is the IUPAC name of 5-(benzotriazol-1-yl)-1-hydroxy-1-phenylhex-1-en-3-one?
The IUPAC name of 5-(benzotriazol-1-yl)-1-hydroxy-1-phenylhex-1-en-3-one (CID 3812002) is 5-(benzotriazol-1-yl)-1-hydroxy-1-phenylhex-1-en-3-one.
What is the SMILES notation for 5-(benzotriazol-1-yl)-1-hydroxy-1-phenylhex-1-en-3-one?
The canonical SMILES for 5-(benzotriazol-1-yl)-1-hydroxy-1-phenylhex-1-en-3-one is CC(CC(=O)C=C(O)c1ccccc1)n1nnc2ccccc21.
What is the InChIKey of 5-(benzotriazol-1-yl)-1-hydroxy-1-phenylhex-1-en-3-one?
The InChIKey is OUCDBMOEJVBJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-13(21-17-10-6-5-9-16(17)19-20-21)11-15(22)12-18(23)14-7-3-2-4-8-14/h2-10,12-13,23H,11H2,1H3.
What are the key properties of 5-(benzotriazol-1-yl)-1-hydroxy-1-phenylhex-1-en-3-one?
5-(benzotriazol-1-yl)-1-hydroxy-1-phenylhex-1-en-3-one has a molecular weight of 307.35 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzotriazol-1-yl)-1-hydroxy-1-phenylhex-1-en-3-one is sourced from PubChem (CID 3812002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).