2-(benzotriazol-1-yl)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one

C21H14ClN3O — CID 3786029

IUPAC2-(benzotriazol-1-yl)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
SMILESO=C(C(=Cc1ccc(Cl)cc1)n1nnc2ccccc21)c1ccccc1
InChIInChI=1S/C21H14ClN3O/c22-17-12-10-15(11-13-17)14-20(21(26)16-6-2-1-3-7-16)25-19-9-5-4-8-18(19)23-24-25/h1-14H
InChIKeyHUVRMHDOBMOXLQ-UHFFFAOYSA-N
MW359.82 g/mol
LogP4.97
Rot. Bonds4

About 2-(benzotriazol-1-yl)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one

2-(benzotriazol-1-yl)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one (PubChem CID 3786029) has the molecular formula C21H14ClN3O and a molecular weight of 359.82 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
PubChem CID3786029
Molecular FormulaC21H14ClN3O
Molecular Weight359.82 g/mol
Exact Mass359.08
IUPAC Name2-(benzotriazol-1-yl)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
SMILESO=C(C(=Cc1ccc(Cl)cc1)n1nnc2ccccc21)c1ccccc1
InChIInChI=1S/C21H14ClN3O/c22-17-12-10-15(11-13-17)14-20(21(26)16-6-2-1-3-7-16)25-19-9-5-4-8-18(19)23-24-25/h1-14H
InChIKeyHUVRMHDOBMOXLQ-UHFFFAOYSA-N
XLogP4.97
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(benzotriazol-1-yl)-3-(4-chlorophenyl)-1-phenylprop-2-en-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

2-(benzotriazol-1-yl)-N,3-diphenylprop-2-enamide
CID 3746458
benzotriazol-1-yl-(3,5-dichlorophenyl)methanone
CID 146164024
(E)-3-(4-chlorophenyl)-1,2-diphenylprop-2-en-1-one
CID 5466800
1-(benzotriazol-1-yl)-2-(2,4-dichlorophenoxy)ethanone
CID 2321100
(2-amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone
CID 134859829
2-(benzotriazol-1-yl)prop-2-enoic acid
CID 174497195
(E)-1-(4-chlorophenyl)-2-morpholin-4-yl-3-phenylprop-2-en-1-one
CID 6372943
1-[(Z)-3,3-difluoro-1-phenylprop-1-enyl]benzotriazole
CID 156786178
1-(1,4-diphenylbuta-1,3-dienyl)benzotriazole
CID 3851457
1-[(Z)-2-chloro-1-fluoroethenyl]benzotriazole
CID 134987646
benzotriazol-1-yl-(2-chloro-6-fluorophenyl)methanone
CID 793683
2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide
CID 689343

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of 2-(benzotriazol-1-yl)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one (CID 3786029) is 2-(benzotriazol-1-yl)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for 2-(benzotriazol-1-yl)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for 2-(benzotriazol-1-yl)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one is O=C(C(=Cc1ccc(Cl)cc1)n1nnc2ccccc21)c1ccccc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one?
The InChIKey is HUVRMHDOBMOXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O/c22-17-12-10-15(11-13-17)14-20(21(26)16-6-2-1-3-7-16)25-19-9-5-4-8-18(19)23-24-25/h1-14H.
What are the key properties of 2-(benzotriazol-1-yl)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one?
2-(benzotriazol-1-yl)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one has a molecular weight of 359.82 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 3786029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).