2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-ethyl-5-methyltriazol-4-yl)methyl]ethanamine

C16H19ClN6O — CID 166235155

IUPAC2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-ethyl-5-methyltriazol-4-yl)methyl]ethanamine
SMILESCCn1nnc(C)c1CNCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C16H19ClN6O/c1-3-23-14(11(2)20-22-23)10-18-9-8-15-19-16(21-24-15)12-4-6-13(17)7-5-12/h4-7,18H,3,8-10H2,1-2H3
InChIKeyCNGDVUQDCMDZDY-UHFFFAOYSA-N
MW346.82 g/mol
LogP2.64
Rot. Bonds7

About 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-ethyl-5-methyltriazol-4-yl)methyl]ethanamine

2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-ethyl-5-methyltriazol-4-yl)methyl]ethanamine (PubChem CID 166235155) has the molecular formula C16H19ClN6O and a molecular weight of 346.82 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-ethyl-5-methyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-ethyl-5-methyltriazol-4-yl)methyl]ethanamine
PubChem CID166235155
Molecular FormulaC16H19ClN6O
Molecular Weight346.82 g/mol
Exact Mass346.13
IUPAC Name2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-ethyl-5-methyltriazol-4-yl)methyl]ethanamine
SMILESCCn1nnc(C)c1CNCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C16H19ClN6O/c1-3-23-14(11(2)20-22-23)10-18-9-8-15-19-16(21-24-15)12-4-6-13(17)7-5-12/h4-7,18H,3,8-10H2,1-2H3
InChIKeyCNGDVUQDCMDZDY-UHFFFAOYSA-N
XLogP2.64
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 119127785
3-(4-chlorophenyl)-5-pentadecyl-1,2,4-oxadiazole
CID 24848734
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 55201837
3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,1-dimethylurea
CID 110324015
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]tetrazolo[1,5-b]pyridazin-6-amine
CID 133295546
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid
CID 43466352
(2S)-2-amino-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylpentanamide
CID 119782360
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(ethylamino)ethyl]propanamide
CID 119505234
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111555033
N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]ethanesulfonamide
CID 110323882
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133295553
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111809531

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-ethyl-5-methyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-ethyl-5-methyltriazol-4-yl)methyl]ethanamine (CID 166235155) is 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-ethyl-5-methyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-ethyl-5-methyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-ethyl-5-methyltriazol-4-yl)methyl]ethanamine is CCn1nnc(C)c1CNCCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-ethyl-5-methyltriazol-4-yl)methyl]ethanamine?
The InChIKey is CNGDVUQDCMDZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN6O/c1-3-23-14(11(2)20-22-23)10-18-9-8-15-19-16(21-24-15)12-4-6-13(17)7-5-12/h4-7,18H,3,8-10H2,1-2H3.
What are the key properties of 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-ethyl-5-methyltriazol-4-yl)methyl]ethanamine?
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-ethyl-5-methyltriazol-4-yl)methyl]ethanamine has a molecular weight of 346.82 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-ethyl-5-methyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 166235155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).