[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate

C21H16ClN3O5 — CID 118796602

IUPAC[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate
SMILESO=C(COc1cc(=O)oc2ccccc12)OCc1cn(Cc2cccc(Cl)c2)nn1
InChIInChI=1S/C21H16ClN3O5/c22-15-5-3-4-14(8-15)10-25-11-16(23-24-25)12-29-21(27)13-28-19-9-20(26)30-18-7-2-1-6-17(18)19/h1-9,11H,10,12-13H2
InChIKeySJWZIASELCMXGX-UHFFFAOYSA-N
MW425.83 g/mol
LogP3.21
Rot. Bonds7

About [1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate

[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate (PubChem CID 118796602) has the molecular formula C21H16ClN3O5 and a molecular weight of 425.83 g/mol. Its IUPAC name is [1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate.

Molecular Properties

Compound Name[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate
PubChem CID118796602
Molecular FormulaC21H16ClN3O5
Molecular Weight425.83 g/mol
Exact Mass425.08
IUPAC Name[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate
SMILESO=C(COc1cc(=O)oc2ccccc12)OCc1cn(Cc2cccc(Cl)c2)nn1
InChIInChI=1S/C21H16ClN3O5/c22-15-5-3-4-14(8-15)10-25-11-16(23-24-25)12-29-21(27)13-28-19-9-20(26)30-18-7-2-1-6-17(18)19/h1-9,11H,10,12-13H2
InChIKeySJWZIASELCMXGX-UHFFFAOYSA-N
XLogP3.21
TPSA96.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.83
LogP ≤ 53.21
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-(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
7-[[1-(3-Chlorophenyl)triazol-4-yl]methoxy]chromen-2-one
CID 122192672
(1-(2-Bromobenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8a)
CID 118796591
(1-(3-Bromobenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8b)
CID 118796592
(1-(3-Methoxybenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8d)
CID 118796594
(1-(2-Methylbenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8f)
CID 118796596
1-Benzyl-4-[(4-chlorophenoxy)methyl]triazole
CID 52912619

Frequently Asked Questions

What is the IUPAC name of [1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate?
The IUPAC name of [1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate (CID 118796602) is [1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate.
What is the SMILES notation for [1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate?
The canonical SMILES for [1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate is O=C(COc1cc(=O)oc2ccccc12)OCc1cn(Cc2cccc(Cl)c2)nn1.
What is the InChIKey of [1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate?
The InChIKey is SJWZIASELCMXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O5/c22-15-5-3-4-14(8-15)10-25-11-16(23-24-25)12-29-21(27)13-28-19-9-20(26)30-18-7-2-1-6-17(18)19/h1-9,11H,10,12-13H2.
What are the key properties of [1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate?
[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate has a molecular weight of 425.83 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate is sourced from PubChem (CID 118796602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).