[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate

C21H16BrN3O5 — CID 118796593

IUPAC[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate
SMILESO=C(COc1cc(=O)oc2ccccc12)OCc1cn(Cc2ccc(Br)cc2)nn1
InChIInChI=1S/C21H16BrN3O5/c22-15-7-5-14(6-8-15)10-25-11-16(23-24-25)12-29-21(27)13-28-19-9-20(26)30-18-4-2-1-3-17(18)19/h1-9,11H,10,12-13H2
InChIKeyUPAVNZCIFBIGGN-UHFFFAOYSA-N
MW470.28 g/mol
LogP3.32
Rot. Bonds7

About [1-[(4-bromophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate

[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate (PubChem CID 118796593) has the molecular formula C21H16BrN3O5 and a molecular weight of 470.28 g/mol. Its IUPAC name is [1-[(4-bromophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate.

Molecular Properties

Compound Name[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate
PubChem CID118796593
Molecular FormulaC21H16BrN3O5
Molecular Weight470.28 g/mol
Exact Mass469.03
IUPAC Name[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate
SMILESO=C(COc1cc(=O)oc2ccccc12)OCc1cn(Cc2ccc(Br)cc2)nn1
InChIInChI=1S/C21H16BrN3O5/c22-15-7-5-14(6-8-15)10-25-11-16(23-24-25)12-29-21(27)13-28-19-9-20(26)30-18-4-2-1-3-17(18)19/h1-9,11H,10,12-13H2
InChIKeyUPAVNZCIFBIGGN-UHFFFAOYSA-N
XLogP3.32
TPSA96.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.28
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1-(2-Chlorobenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8k)
CID 118796601
(1-(2-Fluorobenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8h)
CID 118796598
(1-(3-Fluorobenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8i)
CID 118796599
(1-(4-Fluorobenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8j)
CID 118796600
(1-(3-Chlorobenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-((2-oxo-2H-chromen-4-yl)oxy)acetate (8l)
CID 118796602
(1-(2-Nitrobenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8n)
CID 118796604
4-[4-[(4-Fluorophenoxy)methyl]triazol-1-yl]chromen-2-one
CID 76314297
6-Bromo-4-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]chromen-2-one
CID 76321578
7-[[1-(3-Bromophenyl)triazol-4-yl]methoxy]chromen-2-one
CID 122192673
3-[(E)-3-[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 155521396
3-[(E)-3-[4-[[1-[(3-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 162658109
3-[(E)-3-[4-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 162672940

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate?
The IUPAC name of [1-[(4-bromophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate (CID 118796593) is [1-[(4-bromophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate.
What is the SMILES notation for [1-[(4-bromophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate?
The canonical SMILES for [1-[(4-bromophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate is O=C(COc1cc(=O)oc2ccccc12)OCc1cn(Cc2ccc(Br)cc2)nn1.
What is the InChIKey of [1-[(4-bromophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate?
The InChIKey is UPAVNZCIFBIGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O5/c22-15-7-5-14(6-8-15)10-25-11-16(23-24-25)12-29-21(27)13-28-19-9-20(26)30-18-4-2-1-3-17(18)19/h1-9,11H,10,12-13H2.
What are the key properties of [1-[(4-bromophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate?
[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate has a molecular weight of 470.28 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate is sourced from PubChem (CID 118796593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).