3-(benzotriazol-1-yl)-3-ethoxy-5-phenylpent-4-yn-2-one

C19H17N3O2 — CID 3496644

IUPAC3-(benzotriazol-1-yl)-3-ethoxy-5-phenylpent-4-yn-2-one
SMILESCCOC(C#Cc1ccccc1)(C(C)=O)n1nnc2ccccc21
InChIInChI=1S/C19H17N3O2/c1-3-24-19(15(2)23,14-13-16-9-5-4-6-10-16)22-18-12-8-7-11-17(18)20-21-22/h4-12H,3H2,1-2H3
InChIKeyOCBGABVYDFJXDG-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.76
Rot. Bonds4

About 3-(benzotriazol-1-yl)-3-ethoxy-5-phenylpent-4-yn-2-one

3-(benzotriazol-1-yl)-3-ethoxy-5-phenylpent-4-yn-2-one (PubChem CID 3496644) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-3-ethoxy-5-phenylpent-4-yn-2-one.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-3-ethoxy-5-phenylpent-4-yn-2-one
PubChem CID3496644
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name3-(benzotriazol-1-yl)-3-ethoxy-5-phenylpent-4-yn-2-one
SMILESCCOC(C#Cc1ccccc1)(C(C)=O)n1nnc2ccccc21
InChIInChI=1S/C19H17N3O2/c1-3-24-19(15(2)23,14-13-16-9-5-4-6-10-16)22-18-12-8-7-11-17(18)20-21-22/h4-12H,3H2,1-2H3
InChIKeyOCBGABVYDFJXDG-UHFFFAOYSA-N
XLogP2.76
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(benzotriazol-1-yl)-3-ethoxy-5-phenylpent-4-yn-2-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

2-(benzotriazol-1-yl)-2-ethylbutanoic acid
CID 82152137
2-(benzotriazol-1-yl)-2-carbazol-9-yl-N,4-diphenylbut-3-ynamide
CID 134872100
2-(benzotriazol-1-yl)-2-methylpentanoic acid
CID 114993659
1-[8-(benzotriazol-1-yl)-3,8-diethoxydeca-1,9-dien-3-yl]benzotriazole
CID 3772019
1-[(E)-5-ethoxy-1-phenylnon-1-en-3-yn-5-yl]benzotriazole
CID 10498683
(E)-6-(benzotriazol-1-yl)-6-ethoxytetradec-4-en-7-one
CID 10571281
2-(benzotriazol-1-yl)-2-phenoxydodecan-3-one
CID 3767710
2-(benzotriazol-1-yl)-2,2-difluoroethanol
CID 118312748
1-[benzotriazol-1-yl-(4-methylphenyl)-phenylsulfanylmethyl]benzotriazole
CID 3839606
1-(1-phenyl-2-phenylsulfanylpentan-2-yl)benzotriazole
CID 4258067
1-(1,1-diethoxy-3-phenylsulfanylheptan-3-yl)benzotriazole
CID 5132852
acetic acid;1-octylbenzotriazole
CID 175150004

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-3-ethoxy-5-phenylpent-4-yn-2-one?
The IUPAC name of 3-(benzotriazol-1-yl)-3-ethoxy-5-phenylpent-4-yn-2-one (CID 3496644) is 3-(benzotriazol-1-yl)-3-ethoxy-5-phenylpent-4-yn-2-one.
What is the SMILES notation for 3-(benzotriazol-1-yl)-3-ethoxy-5-phenylpent-4-yn-2-one?
The canonical SMILES for 3-(benzotriazol-1-yl)-3-ethoxy-5-phenylpent-4-yn-2-one is CCOC(C#Cc1ccccc1)(C(C)=O)n1nnc2ccccc21.
What is the InChIKey of 3-(benzotriazol-1-yl)-3-ethoxy-5-phenylpent-4-yn-2-one?
The InChIKey is OCBGABVYDFJXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-3-24-19(15(2)23,14-13-16-9-5-4-6-10-16)22-18-12-8-7-11-17(18)20-21-22/h4-12H,3H2,1-2H3.
What are the key properties of 3-(benzotriazol-1-yl)-3-ethoxy-5-phenylpent-4-yn-2-one?
3-(benzotriazol-1-yl)-3-ethoxy-5-phenylpent-4-yn-2-one has a molecular weight of 319.36 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-3-ethoxy-5-phenylpent-4-yn-2-one is sourced from PubChem (CID 3496644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).