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

C18H14ClFN4O3 — CID 8612965

IUPAC[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
SMILESO=C(COC(=O)Cc1ccc(F)cc1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C18H14ClFN4O3/c19-13-3-6-16(24-11-21-10-22-24)15(8-13)23-17(25)9-27-18(26)7-12-1-4-14(20)5-2-12/h1-6,8,10-11H,7,9H2,(H,23,25)
InChIKeyZNEXVHLMDSGZSX-UHFFFAOYSA-N
MW388.79 g/mol
LogP2.78
Rot. Bonds6

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

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate (PubChem CID 8612965) has the molecular formula C18H14ClFN4O3 and a molecular weight of 388.79 g/mol. Its IUPAC name is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
PubChem CID8612965
Molecular FormulaC18H14ClFN4O3
Molecular Weight388.79 g/mol
Exact Mass388.07
IUPAC Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
SMILESO=C(COC(=O)Cc1ccc(F)cc1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C18H14ClFN4O3/c19-13-3-6-16(24-11-21-10-22-24)15(8-13)23-17(25)9-27-18(26)7-12-1-4-14(20)5-2-12/h1-6,8,10-11H,7,9H2,(H,23,25)
InChIKeyZNEXVHLMDSGZSX-UHFFFAOYSA-N
XLogP2.78
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.79
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 7968645
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620603
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] butanoate
CID 7796667
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 18200362
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776969
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,5-difluoroanilino)acetamide
CID 42069734
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 4854024
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140929
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate
CID 8815692
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)acetamide
CID 18084476
2-O-[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505482
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 46791311

Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate?
The IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate (CID 8612965) is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate.
What is the SMILES notation for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate?
The canonical SMILES for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate is O=C(COC(=O)Cc1ccc(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-fluorophenyl)acetate?
The InChIKey is ZNEXVHLMDSGZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O3/c19-13-3-6-16(24-11-21-10-22-24)15(8-13)23-17(25)9-27-18(26)7-12-1-4-14(20)5-2-12/h1-6,8,10-11H,7,9H2,(H,23,25).
What are the key properties of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate?
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate has a molecular weight of 388.79 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-fluorophenyl)acetate is sourced from PubChem (CID 8612965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).