[4-[benzotriazol-1-yl(pyridin-2-yl)methyl]phenyl] acetate

C20H16N4O2 — CID 162672710

IUPAC[4-[benzotriazol-1-yl(pyridin-2-yl)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(c2ccccn2)n2nnc3ccccc32)cc1
InChIInChI=1S/C20H16N4O2/c1-14(25)26-16-11-9-15(10-12-16)20(18-7-4-5-13-21-18)24-19-8-3-2-6-17(19)22-23-24/h2-13,20H,1H3
InChIKeyJLUBUVIDCCTEMA-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.39
Rot. Bonds4

About [4-[benzotriazol-1-yl(pyridin-2-yl)methyl]phenyl] acetate

[4-[benzotriazol-1-yl(pyridin-2-yl)methyl]phenyl] acetate (PubChem CID 162672710) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is [4-[benzotriazol-1-yl(pyridin-2-yl)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[benzotriazol-1-yl(pyridin-2-yl)methyl]phenyl] acetate
PubChem CID162672710
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name[4-[benzotriazol-1-yl(pyridin-2-yl)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(c2ccccn2)n2nnc3ccccc32)cc1
InChIInChI=1S/C20H16N4O2/c1-14(25)26-16-11-9-15(10-12-16)20(18-7-4-5-13-21-18)24-19-8-3-2-6-17(19)22-23-24/h2-13,20H,1H3
InChIKeyJLUBUVIDCCTEMA-UHFFFAOYSA-N
XLogP3.39
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[benzotriazol-1-yl(pyridin-2-yl)methyl]phenyl] acetate?
The IUPAC name of [4-[benzotriazol-1-yl(pyridin-2-yl)methyl]phenyl] acetate (CID 162672710) is [4-[benzotriazol-1-yl(pyridin-2-yl)methyl]phenyl] acetate.
What is the SMILES notation for [4-[benzotriazol-1-yl(pyridin-2-yl)methyl]phenyl] acetate?
The canonical SMILES for [4-[benzotriazol-1-yl(pyridin-2-yl)methyl]phenyl] acetate is CC(=O)Oc1ccc(C(c2ccccn2)n2nnc3ccccc32)cc1.
What is the InChIKey of [4-[benzotriazol-1-yl(pyridin-2-yl)methyl]phenyl] acetate?
The InChIKey is JLUBUVIDCCTEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2/c1-14(25)26-16-11-9-15(10-12-16)20(18-7-4-5-13-21-18)24-19-8-3-2-6-17(19)22-23-24/h2-13,20H,1H3.
What are the key properties of [4-[benzotriazol-1-yl(pyridin-2-yl)methyl]phenyl] acetate?
[4-[benzotriazol-1-yl(pyridin-2-yl)methyl]phenyl] acetate has a molecular weight of 344.37 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[benzotriazol-1-yl(pyridin-2-yl)methyl]phenyl] acetate is sourced from PubChem (CID 162672710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).