2-[4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine

C12H10Cl2N6O — CID 107917721

IUPAC2-[4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine
SMILESNCCn1cc(-c2nc(-c3cc(Cl)cc(Cl)c3)no2)nn1
InChIInChI=1S/C12H10Cl2N6O/c13-8-3-7(4-9(14)5-8)11-16-12(21-18-11)10-6-20(2-1-15)19-17-10/h3-6H,1-2,15H2
InChIKeyVAAWARBLFVWAOJ-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.26
Rot. Bonds4

About 2-[4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine

2-[4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine (PubChem CID 107917721) has the molecular formula C12H10Cl2N6O and a molecular weight of 325.16 g/mol. Its IUPAC name is 2-[4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine
PubChem CID107917721
Molecular FormulaC12H10Cl2N6O
Molecular Weight325.16 g/mol
Exact Mass324.03
IUPAC Name2-[4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine
SMILESNCCn1cc(-c2nc(-c3cc(Cl)cc(Cl)c3)no2)nn1
InChIInChI=1S/C12H10Cl2N6O/c13-8-3-7(4-9(14)5-8)11-16-12(21-18-11)10-6-20(2-1-15)19-17-10/h3-6H,1-2,15H2
InChIKeyVAAWARBLFVWAOJ-UHFFFAOYSA-N
XLogP2.26
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[3-(6-methoxypyridazin-3-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine
CID 103372724
2-[4-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine
CID 79719316
2-[4-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine
CID 79613967
ethyl 5-[1-(2-aminoethyl)triazol-4-yl]-1,2,4-oxadiazole-3-carboxylate
CID 112631666
3-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]propan-1-amine
CID 114455220
2-[4-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine
CID 79077935
2-[4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine
CID 103344350
2-[4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine
CID 115385315
2-[4-[3-(5-chloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine
CID 107496326
5-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-4-ethyl-1,3-thiazol-2-amine
CID 97058126
4-[5-(3,5-dichlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525094
3-(2,6-dichlorophenyl)-5-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]-1,2,4-oxadiazole
CID 126784521

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine?
The IUPAC name of 2-[4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine (CID 107917721) is 2-[4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine?
The canonical SMILES for 2-[4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine is NCCn1cc(-c2nc(-c3cc(Cl)cc(Cl)c3)no2)nn1.
What is the InChIKey of 2-[4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine?
The InChIKey is VAAWARBLFVWAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N6O/c13-8-3-7(4-9(14)5-8)11-16-12(21-18-11)10-6-20(2-1-15)19-17-10/h3-6H,1-2,15H2.
What are the key properties of 2-[4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine?
2-[4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine has a molecular weight of 325.16 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine is sourced from PubChem (CID 107917721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).