[2-(benzotriazol-2-yl)-4-methylphenyl] diethyl phosphate

C17H20N3O4P — CID 58625645

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] diethyl phosphate
SMILESCCOP(=O)(OCC)Oc1ccc(C)cc1-n1nc2ccccc2n1
InChIInChI=1S/C17H20N3O4P/c1-4-22-25(21,23-5-2)24-17-11-10-13(3)12-16(17)20-18-14-8-6-7-9-15(14)19-20/h6-12H,4-5H2,1-3H3
InChIKeyWYCWQTBSURMGEV-UHFFFAOYSA-N
MW361.34 g/mol
LogP4.29
Rot. Bonds7

About [2-(benzotriazol-2-yl)-4-methylphenyl] diethyl phosphate

[2-(benzotriazol-2-yl)-4-methylphenyl] diethyl phosphate (PubChem CID 58625645) has the molecular formula C17H20N3O4P and a molecular weight of 361.34 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] diethyl phosphate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] diethyl phosphate
PubChem CID58625645
Molecular FormulaC17H20N3O4P
Molecular Weight361.34 g/mol
Exact Mass361.12
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] diethyl phosphate
SMILESCCOP(=O)(OCC)Oc1ccc(C)cc1-n1nc2ccccc2n1
InChIInChI=1S/C17H20N3O4P/c1-4-22-25(21,23-5-2)24-17-11-10-13(3)12-16(17)20-18-14-8-6-7-9-15(14)19-20/h6-12H,4-5H2,1-3H3
InChIKeyWYCWQTBSURMGEV-UHFFFAOYSA-N
XLogP4.29
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] diethyl phosphate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] diethyl phosphate (CID 58625645) is [2-(benzotriazol-2-yl)-4-methylphenyl] diethyl phosphate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] diethyl phosphate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] diethyl phosphate is CCOP(=O)(OCC)Oc1ccc(C)cc1-n1nc2ccccc2n1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] diethyl phosphate?
The InChIKey is WYCWQTBSURMGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N3O4P/c1-4-22-25(21,23-5-2)24-17-11-10-13(3)12-16(17)20-18-14-8-6-7-9-15(14)19-20/h6-12H,4-5H2,1-3H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] diethyl phosphate?
[2-(benzotriazol-2-yl)-4-methylphenyl] diethyl phosphate has a molecular weight of 361.34 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-2-yl)-4-methylphenyl] diethyl phosphate is sourced from PubChem (CID 58625645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).