1-[diethoxyphosphoryl(phenyl)methyl]benzotriazole

C17H20N3O3P — CID 3702071

IUPAC1-[diethoxyphosphoryl(phenyl)methyl]benzotriazole
SMILESCCOP(=O)(OCC)C(c1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C17H20N3O3P/c1-3-22-24(21,23-4-2)17(14-10-6-5-7-11-14)20-16-13-9-8-12-15(16)18-19-20/h5-13,17H,3-4H2,1-2H3
InChIKeyVHURZYBGNNQUPU-UHFFFAOYSA-N
MW345.34 g/mol
LogP4.24
Rot. Bonds7

About 1-[diethoxyphosphoryl(phenyl)methyl]benzotriazole

1-[diethoxyphosphoryl(phenyl)methyl]benzotriazole (PubChem CID 3702071) has the molecular formula C17H20N3O3P and a molecular weight of 345.34 g/mol. Its IUPAC name is 1-[diethoxyphosphoryl(phenyl)methyl]benzotriazole.

Molecular Properties

Compound Name1-[diethoxyphosphoryl(phenyl)methyl]benzotriazole
PubChem CID3702071
Molecular FormulaC17H20N3O3P
Molecular Weight345.34 g/mol
Exact Mass345.12
IUPAC Name1-[diethoxyphosphoryl(phenyl)methyl]benzotriazole
SMILESCCOP(=O)(OCC)C(c1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C17H20N3O3P/c1-3-22-24(21,23-4-2)17(14-10-6-5-7-11-14)20-16-13-9-8-12-15(16)18-19-20/h5-13,17H,3-4H2,1-2H3
InChIKeyVHURZYBGNNQUPU-UHFFFAOYSA-N
XLogP4.24
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(diethoxyphosphoryl)methylbenzene
CID 11132243
5-amino-1-[(R)-diethoxyphosphoryl(phenyl)methyl]pyrazole-4-carbonitrile
CID 7820175
1-[phenoxy(phenyl)methyl]benzotriazole
CID 3778951
1-[(1S)-1-ethoxyprop-2-ynyl]benzotriazole
CID 40527015
1-(1,2-diphenylethyl)benzotriazole
CID 3713183
ethyl (2R)-2-benzamido-2-(benzotriazol-1-yl)acetate
CID 40525614
1-[ethoxy-(4-methylphenyl)methyl]benzotriazole
CID 3845399
ethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate
CID 3719273
(1R)-1-(benzotriazol-1-yl)propan-1-ol
CID 640749
1-[phenyl(3-phenylprop-2-enoxy)methyl]benzotriazole
CID 4312375
[benzotriazol-1-yl(phenyl)methyl]-tributylstannane
CID 3746336
1-(benzotriazol-1-yl)propyl benzoate
CID 3780036

Frequently Asked Questions

What is the IUPAC name of 1-[diethoxyphosphoryl(phenyl)methyl]benzotriazole?
The IUPAC name of 1-[diethoxyphosphoryl(phenyl)methyl]benzotriazole (CID 3702071) is 1-[diethoxyphosphoryl(phenyl)methyl]benzotriazole.
What is the SMILES notation for 1-[diethoxyphosphoryl(phenyl)methyl]benzotriazole?
The canonical SMILES for 1-[diethoxyphosphoryl(phenyl)methyl]benzotriazole is CCOP(=O)(OCC)C(c1ccccc1)n1nnc2ccccc21.
What is the InChIKey of 1-[diethoxyphosphoryl(phenyl)methyl]benzotriazole?
The InChIKey is VHURZYBGNNQUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N3O3P/c1-3-22-24(21,23-4-2)17(14-10-6-5-7-11-14)20-16-13-9-8-12-15(16)18-19-20/h5-13,17H,3-4H2,1-2H3.
What are the key properties of 1-[diethoxyphosphoryl(phenyl)methyl]benzotriazole?
1-[diethoxyphosphoryl(phenyl)methyl]benzotriazole has a molecular weight of 345.34 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[diethoxyphosphoryl(phenyl)methyl]benzotriazole is sourced from PubChem (CID 3702071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).