[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate

C20H19ClN4O4 — CID 9272388

IUPAC[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
SMILESCCc1ccc(OCC(=O)OCC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1
InChIInChI=1S/C20H19ClN4O4/c1-2-14-3-6-16(7-4-14)28-11-20(27)29-10-19(26)24-17-9-15(21)5-8-18(17)25-13-22-12-23-25/h3-9,12-13H,2,10-11H2,1H3,(H,24,26)
InChIKeyJNORQEZEPZDXGD-UHFFFAOYSA-N
MW414.85 g/mol
LogP3.04
Rot. Bonds8

About [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate (PubChem CID 9272388) has the molecular formula C20H19ClN4O4 and a molecular weight of 414.85 g/mol. Its IUPAC name is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate.

Molecular Properties

Compound Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
PubChem CID9272388
Molecular FormulaC20H19ClN4O4
Molecular Weight414.85 g/mol
Exact Mass414.11
IUPAC Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
SMILESCCc1ccc(OCC(=O)OCC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1
InChIInChI=1S/C20H19ClN4O4/c1-2-14-3-6-16(7-4-14)28-11-20(27)29-10-19(26)24-17-9-15(21)5-8-18(17)25-13-22-12-23-25/h3-9,12-13H,2,10-11H2,1H3,(H,24,26)
InChIKeyJNORQEZEPZDXGD-UHFFFAOYSA-N
XLogP3.04
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate?
The IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate (CID 9272388) is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate.
What is the SMILES notation for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate?
The canonical SMILES for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate is CCc1ccc(OCC(=O)OCC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1.
What is the InChIKey of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate?
The InChIKey is JNORQEZEPZDXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4/c1-2-14-3-6-16(7-4-14)28-11-20(27)29-10-19(26)24-17-9-15(21)5-8-18(17)25-13-22-12-23-25/h3-9,12-13H,2,10-11H2,1H3,(H,24,26).
What are the key properties of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate?
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate has a molecular weight of 414.85 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate is sourced from PubChem (CID 9272388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).