2-(3-phenacyl-2H-benzotriazol-2-ium-1-yl)-1-phenylethanone

C22H20N3O2+ — CID 3517938

IUPAC2-(3-phenacyl-2H-benzotriazol-2-ium-1-yl)-1-phenylethanone
SMILESO=C(CN1[NH2+]N(CC(=O)c2ccccc2)c2ccccc21)c1ccccc1
InChIInChI=1S/C22H19N3O2/c26-21(17-9-3-1-4-10-17)15-24-19-13-7-8-14-20(19)25(23-24)16-22(27)18-11-5-2-6-12-18/h1-14,23H,15-16H2/p+1
InChIKeyHBMNVYAWKKZADM-UHFFFAOYSA-O
MW358.42 g/mol
LogP2.47
Rot. Bonds6

About 2-(3-phenacyl-2H-benzotriazol-2-ium-1-yl)-1-phenylethanone

2-(3-phenacyl-2H-benzotriazol-2-ium-1-yl)-1-phenylethanone (PubChem CID 3517938) has the molecular formula C22H20N3O2+ and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-(3-phenacyl-2H-benzotriazol-2-ium-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(3-phenacyl-2H-benzotriazol-2-ium-1-yl)-1-phenylethanone
PubChem CID3517938
Molecular FormulaC22H20N3O2+
Molecular Weight358.42 g/mol
Exact Mass358.16
IUPAC Name2-(3-phenacyl-2H-benzotriazol-2-ium-1-yl)-1-phenylethanone
SMILESO=C(CN1[NH2+]N(CC(=O)c2ccccc2)c2ccccc21)c1ccccc1
InChIInChI=1S/C22H19N3O2/c26-21(17-9-3-1-4-10-17)15-24-19-13-7-8-14-20(19)25(23-24)16-22(27)18-11-5-2-6-12-18/h1-14,23H,15-16H2/p+1
InChIKeyHBMNVYAWKKZADM-UHFFFAOYSA-O
XLogP2.47
TPSA57.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methyl-2H-benzimidazol-1-yl)-1-phenylethanone;hydrochloride
CID 173113975
2-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1-phenylethanone
CID 63776591
1-phenyl-2-(1,2,4-triazol-4-yl)ethanone
CID 15459293
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-phenylethanone
CID 774934
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
3-iodo-1-phenylpentan-1-one
CID 22934254
1-phenacylpyrrolidine-2,5-dione
CID 717114
benzene;2-hydroxy-1-phenylethanone
CID 174663024
2-[4-(2-fluorophenyl)piperazin-1-yl]-1-phenylethanone
CID 51363004
2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-1-phenylethanone
CID 791781

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenacyl-2H-benzotriazol-2-ium-1-yl)-1-phenylethanone?
The IUPAC name of 2-(3-phenacyl-2H-benzotriazol-2-ium-1-yl)-1-phenylethanone (CID 3517938) is 2-(3-phenacyl-2H-benzotriazol-2-ium-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(3-phenacyl-2H-benzotriazol-2-ium-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(3-phenacyl-2H-benzotriazol-2-ium-1-yl)-1-phenylethanone is O=C(CN1[NH2+]N(CC(=O)c2ccccc2)c2ccccc21)c1ccccc1.
What is the InChIKey of 2-(3-phenacyl-2H-benzotriazol-2-ium-1-yl)-1-phenylethanone?
The InChIKey is HBMNVYAWKKZADM-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19N3O2/c26-21(17-9-3-1-4-10-17)15-24-19-13-7-8-14-20(19)25(23-24)16-22(27)18-11-5-2-6-12-18/h1-14,23H,15-16H2/p+1.
What are the key properties of 2-(3-phenacyl-2H-benzotriazol-2-ium-1-yl)-1-phenylethanone?
2-(3-phenacyl-2H-benzotriazol-2-ium-1-yl)-1-phenylethanone has a molecular weight of 358.42 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenacyl-2H-benzotriazol-2-ium-1-yl)-1-phenylethanone is sourced from PubChem (CID 3517938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).