1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate

C17H13Cl3N4O3 — CID 55546332

IUPAC1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESCc1ccc(-c2nnc(C(C)OC(=O)c3nc(Cl)c(Cl)c(N)c3Cl)o2)cc1
InChIInChI=1S/C17H13Cl3N4O3/c1-7-3-5-9(6-4-7)16-24-23-15(27-16)8(2)26-17(25)13-10(18)12(21)11(19)14(20)22-13/h3-6,8H,1-2H3,(H2,21,22)
InChIKeyZIBPMFRGHJINIP-UHFFFAOYSA-N
MW427.68 g/mol
LogP4.90
Rot. Bonds4

About 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate

1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate (PubChem CID 55546332) has the molecular formula C17H13Cl3N4O3 and a molecular weight of 427.68 g/mol. Its IUPAC name is 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
PubChem CID55546332
Molecular FormulaC17H13Cl3N4O3
Molecular Weight427.68 g/mol
Exact Mass426.01
IUPAC Name1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESCc1ccc(-c2nnc(C(C)OC(=O)c3nc(Cl)c(Cl)c(N)c3Cl)o2)cc1
InChIInChI=1S/C17H13Cl3N4O3/c1-7-3-5-9(6-4-7)16-24-23-15(27-16)8(2)26-17(25)13-10(18)12(21)11(19)14(20)22-13/h3-6,8H,1-2H3,(H2,21,22)
InChIKeyZIBPMFRGHJINIP-UHFFFAOYSA-N
XLogP4.90
TPSA104.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.68
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-chlorobenzoate
CID 9413145
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloropyridine-3-carboxylate
CID 46824119
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
CID 30765323
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-4-methylbenzoate
CID 8548817
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl furan-3-carboxylate
CID 46648531
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] naphthalene-2-carboxylate
CID 9416628
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,3-dimethylbenzoate
CID 9417290
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(hydroxymethyl)benzoate
CID 47009407
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloro-5-(methylsulfamoyl)benzoate
CID 43050802
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chlorobenzoate
CID 9412590
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 24500940
1-O-ethyl 4-O-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-but-2-enedioate
CID 9415984

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The IUPAC name of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate (CID 55546332) is 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate.
What is the SMILES notation for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The canonical SMILES for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate is Cc1ccc(-c2nnc(C(C)OC(=O)c3nc(Cl)c(Cl)c(N)c3Cl)o2)cc1.
What is the InChIKey of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The InChIKey is ZIBPMFRGHJINIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3N4O3/c1-7-3-5-9(6-4-7)16-24-23-15(27-16)8(2)26-17(25)13-10(18)12(21)11(19)14(20)22-13/h3-6,8H,1-2H3,(H2,21,22).
What are the key properties of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate has a molecular weight of 427.68 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate is sourced from PubChem (CID 55546332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).