3-chloro-2-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline

C13H7Cl3N4O — CID 79783075

IUPAC3-chloro-2-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cccc(Cl)c1-c1nc(-c2ncc(Cl)cc2Cl)no1
InChIInChI=1S/C13H7Cl3N4O/c14-6-4-8(16)11(18-5-6)12-19-13(21-20-12)10-7(15)2-1-3-9(10)17/h1-5H,17H2
InChIKeyAAZRMYALXVBHJO-UHFFFAOYSA-N
MW341.59 g/mol
LogP4.34
Rot. Bonds2

About 3-chloro-2-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline

3-chloro-2-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 79783075) has the molecular formula C13H7Cl3N4O and a molecular weight of 341.59 g/mol. Its IUPAC name is 3-chloro-2-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-chloro-2-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID79783075
Molecular FormulaC13H7Cl3N4O
Molecular Weight341.59 g/mol
Exact Mass339.97
IUPAC Name3-chloro-2-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cccc(Cl)c1-c1nc(-c2ncc(Cl)cc2Cl)no1
InChIInChI=1S/C13H7Cl3N4O/c14-6-4-8(16)11(18-5-6)12-19-13(21-20-12)10-7(15)2-1-3-9(10)17/h1-5H,17H2
InChIKeyAAZRMYALXVBHJO-UHFFFAOYSA-N
XLogP4.34
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.59
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-chloro-2-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline (CID 79783075) is 3-chloro-2-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-chloro-2-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-chloro-2-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline is Nc1cccc(Cl)c1-c1nc(-c2ncc(Cl)cc2Cl)no1.
What is the InChIKey of 3-chloro-2-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is AAZRMYALXVBHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3N4O/c14-6-4-8(16)11(18-5-6)12-19-13(21-20-12)10-7(15)2-1-3-9(10)17/h1-5H,17H2.
What are the key properties of 3-chloro-2-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline?
3-chloro-2-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 341.59 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 79783075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).