2-[2-[3-[2-chloro-6-(trifluoromethoxy)-4-pyridinyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole

C12H6ClF3N6O2 — CID 76555529

IUPAC2-[2-[3-[2-chloro-6-(trifluoromethoxy)-4-pyridinyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
SMILESFC(F)(F)Oc1cc(-c2ncn(C=Cc3nnco3)n2)cc(Cl)n1
InChIInChI=1S/C12H6ClF3N6O2/c13-8-3-7(4-10(19-8)24-12(14,15)16)11-17-5-22(21-11)2-1-9-20-18-6-23-9/h1-6H
InChIKeyIOAUAKQVBBXQIW-UHFFFAOYSA-N
MW358.67 g/mol
LogP2.90
Rot. Bonds4

About 2-[2-[3-[2-chloro-6-(trifluoromethoxy)-4-pyridinyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole

2-[2-[3-[2-chloro-6-(trifluoromethoxy)-4-pyridinyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole (PubChem CID 76555529) has the molecular formula C12H6ClF3N6O2 and a molecular weight of 358.67 g/mol. Its IUPAC name is 2-[2-[3-[2-chloro-6-(trifluoromethoxy)-4-pyridinyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-[3-[2-chloro-6-(trifluoromethoxy)-4-pyridinyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
PubChem CID76555529
Molecular FormulaC12H6ClF3N6O2
Molecular Weight358.67 g/mol
Exact Mass358.02
IUPAC Name2-[2-[3-[2-chloro-6-(trifluoromethoxy)-4-pyridinyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
SMILESFC(F)(F)Oc1cc(-c2ncn(C=Cc3nnco3)n2)cc(Cl)n1
InChIInChI=1S/C12H6ClF3N6O2/c13-8-3-7(4-10(19-8)24-12(14,15)16)11-17-5-22(21-11)2-1-9-20-18-6-23-9/h1-6H
InChIKeyIOAUAKQVBBXQIW-UHFFFAOYSA-N
XLogP2.90
TPSA91.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.67
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-chloro-6-(trifluoromethoxy)-4-pyridinyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[2-[3-[2-chloro-6-(trifluoromethoxy)-4-pyridinyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole (CID 76555529) is 2-[2-[3-[2-chloro-6-(trifluoromethoxy)-4-pyridinyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-[3-[2-chloro-6-(trifluoromethoxy)-4-pyridinyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-[3-[2-chloro-6-(trifluoromethoxy)-4-pyridinyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole is FC(F)(F)Oc1cc(-c2ncn(C=Cc3nnco3)n2)cc(Cl)n1.
What is the InChIKey of 2-[2-[3-[2-chloro-6-(trifluoromethoxy)-4-pyridinyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole?
The InChIKey is IOAUAKQVBBXQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N6O2/c13-8-3-7(4-10(19-8)24-12(14,15)16)11-17-5-22(21-11)2-1-9-20-18-6-23-9/h1-6H.
What are the key properties of 2-[2-[3-[2-chloro-6-(trifluoromethoxy)-4-pyridinyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole?
2-[2-[3-[2-chloro-6-(trifluoromethoxy)-4-pyridinyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole has a molecular weight of 358.67 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-chloro-6-(trifluoromethoxy)-4-pyridinyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 76555529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).