2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole

C24H16ClFN6O2 — CID 76530533

IUPAC2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(C=Cc3nnc(-c4ccc(F)cc4)n3-c3ccccc3Cl)o2)ccn1
InChIInChI=1S/C24H16ClFN6O2/c1-33-22-14-16(12-13-27-22)24-31-29-21(34-24)11-10-20-28-30-23(15-6-8-17(26)9-7-15)32(20)19-5-3-2-4-18(19)25/h2-14H,1H3
InChIKeyRMMGRXVRQXKYLO-UHFFFAOYSA-N
MW474.88 g/mol
LogP5.35
Rot. Bonds6

About 2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole

2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole (PubChem CID 76530533) has the molecular formula C24H16ClFN6O2 and a molecular weight of 474.88 g/mol. Its IUPAC name is 2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole
PubChem CID76530533
Molecular FormulaC24H16ClFN6O2
Molecular Weight474.88 g/mol
Exact Mass474.10
IUPAC Name2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(C=Cc3nnc(-c4ccc(F)cc4)n3-c3ccccc3Cl)o2)ccn1
InChIInChI=1S/C24H16ClFN6O2/c1-33-22-14-16(12-13-27-22)24-31-29-21(34-24)11-10-20-28-30-23(15-6-8-17(26)9-7-15)32(20)19-5-3-2-4-18(19)25/h2-14H,1H3
InChIKeyRMMGRXVRQXKYLO-UHFFFAOYSA-N
XLogP5.35
TPSA91.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.88
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole (CID 76530533) is 2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole is COc1cc(-c2nnc(C=Cc3nnc(-c4ccc(F)cc4)n3-c3ccccc3Cl)o2)ccn1.
What is the InChIKey of 2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole?
The InChIKey is RMMGRXVRQXKYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN6O2/c1-33-22-14-16(12-13-27-22)24-31-29-21(34-24)11-10-20-28-30-23(15-6-8-17(26)9-7-15)32(20)19-5-3-2-4-18(19)25/h2-14H,1H3.
What are the key properties of 2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole?
2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole has a molecular weight of 474.88 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole is sourced from PubChem (CID 76530533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).