3,6-dichloro-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline

C14H8Cl3N3O — CID 107050440

IUPAC3,6-dichloro-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1c(Cl)ccc(Cl)c1-c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C14H8Cl3N3O/c15-8-3-1-7(2-4-8)13-19-14(21-20-13)11-9(16)5-6-10(17)12(11)18/h1-6H,18H2
InChIKeyCGTOBHDHKBVYDC-UHFFFAOYSA-N
MW340.60 g/mol
LogP4.95
Rot. Bonds2

About 3,6-dichloro-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline

3,6-dichloro-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 107050440) has the molecular formula C14H8Cl3N3O and a molecular weight of 340.60 g/mol. Its IUPAC name is 3,6-dichloro-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3,6-dichloro-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID107050440
Molecular FormulaC14H8Cl3N3O
Molecular Weight340.60 g/mol
Exact Mass338.97
IUPAC Name3,6-dichloro-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1c(Cl)ccc(Cl)c1-c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C14H8Cl3N3O/c15-8-3-1-7(2-4-8)13-19-14(21-20-13)11-9(16)5-6-10(17)12(11)18/h1-6H,18H2
InChIKeyCGTOBHDHKBVYDC-UHFFFAOYSA-N
XLogP4.95
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.60
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 60836564
5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 63260076
2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline
CID 107051170
2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline
CID 107050811
4-[5-(3,5-dichlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525094
5-(4-chlorophenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 750618
4-chloro-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 106503297
5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline
CID 82788167
4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine
CID 23931680
2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 43665687
5-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811657
5-(3-chlorophenyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 17370674

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3,6-dichloro-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline (CID 107050440) is 3,6-dichloro-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3,6-dichloro-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3,6-dichloro-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline is Nc1c(Cl)ccc(Cl)c1-c1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 3,6-dichloro-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is CGTOBHDHKBVYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl3N3O/c15-8-3-1-7(2-4-8)13-19-14(21-20-13)11-9(16)5-6-10(17)12(11)18/h1-6H,18H2.
What are the key properties of 3,6-dichloro-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline?
3,6-dichloro-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 340.60 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 107050440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).