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

C18H14ClFN4O4 — CID 7791386

IUPAC[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc(F)cc1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C18H14ClFN4O4/c19-12-1-6-16(24-11-21-10-22-24)15(7-12)23-17(25)8-28-18(26)9-27-14-4-2-13(20)3-5-14/h1-7,10-11H,8-9H2,(H,23,25)
InChIKeyIDMCXZRJUKWEGC-UHFFFAOYSA-N
MW404.79 g/mol
LogP2.62
Rot. Bonds7

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

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate (PubChem CID 7791386) has the molecular formula C18H14ClFN4O4 and a molecular weight of 404.79 g/mol. Its IUPAC name is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate.

Molecular Properties

Compound Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
PubChem CID7791386
Molecular FormulaC18H14ClFN4O4
Molecular Weight404.79 g/mol
Exact Mass404.07
IUPAC Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc(F)cc1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C18H14ClFN4O4/c19-12-1-6-16(24-11-21-10-22-24)15(7-12)23-17(25)8-28-18(26)9-27-14-4-2-13(20)3-5-14/h1-7,10-11H,8-9H2,(H,23,25)
InChIKeyIDMCXZRJUKWEGC-UHFFFAOYSA-N
XLogP2.62
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.79
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate?
The IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate (CID 7791386) is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate.
What is the SMILES notation for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate?
The canonical SMILES for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate is O=C(COC(=O)COc1ccc(F)cc1)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate?
The InChIKey is IDMCXZRJUKWEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O4/c19-12-1-6-16(24-11-21-10-22-24)15(7-12)23-17(25)8-28-18(26)9-27-14-4-2-13(20)3-5-14/h1-7,10-11H,8-9H2,(H,23,25).
What are the key properties of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate?
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate has a molecular weight of 404.79 g/mol, XLogP of 2.62, 7 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-fluorophenoxy)acetate is sourced from PubChem (CID 7791386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).