2-[(Z)-2-[3-[3-chloro-5-(fluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole

C13H9ClFN5O2 — CID 121257419

IUPAC2-[(Z)-2-[3-[3-chloro-5-(fluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
SMILESFCOc1cc(Cl)cc(-c2ncn(/C=C\c3nnco3)n2)c1
InChIInChI=1S/C13H9ClFN5O2/c14-10-3-9(4-11(5-10)21-6-15)13-16-7-20(19-13)2-1-12-18-17-8-22-12/h1-5,7-8H,6H2/b2-1-
InChIKeyQCJHSTVOUKXXBJ-UPHRSURJSA-N
MW321.70 g/mol
LogP2.92
Rot. Bonds5

About 2-[(Z)-2-[3-[3-chloro-5-(fluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole

2-[(Z)-2-[3-[3-chloro-5-(fluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole (PubChem CID 121257419) has the molecular formula C13H9ClFN5O2 and a molecular weight of 321.70 g/mol. Its IUPAC name is 2-[(Z)-2-[3-[3-chloro-5-(fluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(Z)-2-[3-[3-chloro-5-(fluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
PubChem CID121257419
Molecular FormulaC13H9ClFN5O2
Molecular Weight321.70 g/mol
Exact Mass321.04
IUPAC Name2-[(Z)-2-[3-[3-chloro-5-(fluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
SMILESFCOc1cc(Cl)cc(-c2ncn(/C=C\c3nnco3)n2)c1
InChIInChI=1S/C13H9ClFN5O2/c14-10-3-9(4-11(5-10)21-6-15)13-16-7-20(19-13)2-1-12-18-17-8-22-12/h1-5,7-8H,6H2/b2-1-
InChIKeyQCJHSTVOUKXXBJ-UPHRSURJSA-N
XLogP2.92
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.70
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-[3-[3-chloro-5-(fluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(Z)-2-[3-[3-chloro-5-(fluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole (CID 121257419) is 2-[(Z)-2-[3-[3-chloro-5-(fluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(Z)-2-[3-[3-chloro-5-(fluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(Z)-2-[3-[3-chloro-5-(fluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole is FCOc1cc(Cl)cc(-c2ncn(/C=C\c3nnco3)n2)c1.
What is the InChIKey of 2-[(Z)-2-[3-[3-chloro-5-(fluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole?
The InChIKey is QCJHSTVOUKXXBJ-UPHRSURJSA-N. The full InChI is InChI=1S/C13H9ClFN5O2/c14-10-3-9(4-11(5-10)21-6-15)13-16-7-20(19-13)2-1-12-18-17-8-22-12/h1-5,7-8H,6H2/b2-1-.
What are the key properties of 2-[(Z)-2-[3-[3-chloro-5-(fluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole?
2-[(Z)-2-[3-[3-chloro-5-(fluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole has a molecular weight of 321.70 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-[3-[3-chloro-5-(fluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 121257419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).