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

C17H11Cl2FN4O3 — CID 8620603

IUPAC[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
SMILESO=C(COC(=O)c1cc(Cl)ccc1F)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C17H11Cl2FN4O3/c18-10-1-3-13(20)12(5-10)17(26)27-7-16(25)23-14-6-11(19)2-4-15(14)24-9-21-8-22-24/h1-6,8-9H,7H2,(H,23,25)
InChIKeyGKPDNNAFULTORT-UHFFFAOYSA-N
MW409.20 g/mol
LogP3.51
Rot. Bonds5

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

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-chloro-2-fluorobenzoate (PubChem CID 8620603) has the molecular formula C17H11Cl2FN4O3 and a molecular weight of 409.20 g/mol. Its IUPAC name is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
PubChem CID8620603
Molecular FormulaC17H11Cl2FN4O3
Molecular Weight409.20 g/mol
Exact Mass408.02
IUPAC Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
SMILESO=C(COC(=O)c1cc(Cl)ccc1F)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C17H11Cl2FN4O3/c18-10-1-3-13(20)12(5-10)17(26)27-7-16(25)23-14-6-11(19)2-4-15(14)24-9-21-8-22-24/h1-6,8-9H,7H2,(H,23,25)
InChIKeyGKPDNNAFULTORT-UHFFFAOYSA-N
XLogP3.51
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.20
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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] 4-hydroxybenzoate
CID 7776969
5-chloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-fluorobenzamide
CID 18090214
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8612965
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985556
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969145
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate
CID 55665409
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] butanoate
CID 7796667
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate
CID 46694688
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)acetamide
CID 18084476
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7964673
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 7968645

Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-chloro-2-fluorobenzoate?
The IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-chloro-2-fluorobenzoate (CID 8620603) is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-chloro-2-fluorobenzoate.
What is the SMILES notation for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-chloro-2-fluorobenzoate?
The canonical SMILES for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-chloro-2-fluorobenzoate is O=C(COC(=O)c1cc(Cl)ccc1F)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-chloro-2-fluorobenzoate?
The InChIKey is GKPDNNAFULTORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2FN4O3/c18-10-1-3-13(20)12(5-10)17(26)27-7-16(25)23-14-6-11(19)2-4-15(14)24-9-21-8-22-24/h1-6,8-9H,7H2,(H,23,25).
What are the key properties of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-chloro-2-fluorobenzoate?
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-chloro-2-fluorobenzoate has a molecular weight of 409.20 g/mol, XLogP of 3.51, 5 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] 5-chloro-2-fluorobenzoate is sourced from PubChem (CID 8620603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).