[3-(4-chlorophenyl)-5-oxo-1H-1,2,4-triazol-4-yl] acetate

C10H8ClN3O3 — CID 174639379

IUPAC[3-(4-chlorophenyl)-5-oxo-1H-1,2,4-triazol-4-yl] acetate
SMILESCC(=O)On1c(-c2ccc(Cl)cc2)n[nH]c1=O
InChIInChI=1S/C10H8ClN3O3/c1-6(15)17-14-9(12-13-10(14)16)7-2-4-8(11)5-3-7/h2-5H,1H3,(H,13,16)
InChIKeyUZFRPOCNAFFZGV-UHFFFAOYSA-N
MW253.65 g/mol
LogP0.87
Rot. Bonds2

About [3-(4-chlorophenyl)-5-oxo-1H-1,2,4-triazol-4-yl] acetate

[3-(4-chlorophenyl)-5-oxo-1H-1,2,4-triazol-4-yl] acetate (PubChem CID 174639379) has the molecular formula C10H8ClN3O3 and a molecular weight of 253.65 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-oxo-1H-1,2,4-triazol-4-yl] acetate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-oxo-1H-1,2,4-triazol-4-yl] acetate
PubChem CID174639379
Molecular FormulaC10H8ClN3O3
Molecular Weight253.65 g/mol
Exact Mass253.03
IUPAC Name[3-(4-chlorophenyl)-5-oxo-1H-1,2,4-triazol-4-yl] acetate
SMILESCC(=O)On1c(-c2ccc(Cl)cc2)n[nH]c1=O
InChIInChI=1S/C10H8ClN3O3/c1-6(15)17-14-9(12-13-10(14)16)7-2-4-8(11)5-3-7/h2-5H,1H3,(H,13,16)
InChIKeyUZFRPOCNAFFZGV-UHFFFAOYSA-N
XLogP0.87
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.65
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-5-oxo-1H-1,2,4-triazol-4-yl] acetate?
The IUPAC name of [3-(4-chlorophenyl)-5-oxo-1H-1,2,4-triazol-4-yl] acetate (CID 174639379) is [3-(4-chlorophenyl)-5-oxo-1H-1,2,4-triazol-4-yl] acetate.
What is the SMILES notation for [3-(4-chlorophenyl)-5-oxo-1H-1,2,4-triazol-4-yl] acetate?
The canonical SMILES for [3-(4-chlorophenyl)-5-oxo-1H-1,2,4-triazol-4-yl] acetate is CC(=O)On1c(-c2ccc(Cl)cc2)n[nH]c1=O.
What is the InChIKey of [3-(4-chlorophenyl)-5-oxo-1H-1,2,4-triazol-4-yl] acetate?
The InChIKey is UZFRPOCNAFFZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O3/c1-6(15)17-14-9(12-13-10(14)16)7-2-4-8(11)5-3-7/h2-5H,1H3,(H,13,16).
What are the key properties of [3-(4-chlorophenyl)-5-oxo-1H-1,2,4-triazol-4-yl] acetate?
[3-(4-chlorophenyl)-5-oxo-1H-1,2,4-triazol-4-yl] acetate has a molecular weight of 253.65 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-5-oxo-1H-1,2,4-triazol-4-yl] acetate is sourced from PubChem (CID 174639379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).