3-[4-(2-aminoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one

C12H9ClFN5O3 — CID 58941858

IUPAC3-[4-(2-aminoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one
SMILESNCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H9ClFN5O3/c13-7-5-6(1-2-8(7)14)19-11(18-21-12(19)20)10-9(3-4-15)16-22-17-10/h1-2,5H,3-4,15H2
InChIKeyLRXYRGILEMKZQH-UHFFFAOYSA-N
MW325.69 g/mol
LogP1.17
Rot. Bonds4

About 3-[4-(2-aminoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one

3-[4-(2-aminoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one (PubChem CID 58941858) has the molecular formula C12H9ClFN5O3 and a molecular weight of 325.69 g/mol. Its IUPAC name is 3-[4-(2-aminoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(2-aminoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one
PubChem CID58941858
Molecular FormulaC12H9ClFN5O3
Molecular Weight325.69 g/mol
Exact Mass325.04
IUPAC Name3-[4-(2-aminoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one
SMILESNCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H9ClFN5O3/c13-7-5-6(1-2-8(7)14)19-11(18-21-12(19)20)10-9(3-4-15)16-22-17-10/h1-2,5H,3-4,15H2
InChIKeyLRXYRGILEMKZQH-UHFFFAOYSA-N
XLogP1.17
TPSA112.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.69
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(2-aminoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one (CID 58941858) is 3-[4-(2-aminoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-(2-aminoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(2-aminoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one is NCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[4-(2-aminoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The InChIKey is LRXYRGILEMKZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN5O3/c13-7-5-6(1-2-8(7)14)19-11(18-21-12(19)20)10-9(3-4-15)16-22-17-10/h1-2,5H,3-4,15H2.
What are the key properties of 3-[4-(2-aminoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
3-[4-(2-aminoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one has a molecular weight of 325.69 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 58941858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).