2-[(E)-2-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole

C25H17ClF3N7O5S — CID 67960479

About 2-[(E)-2-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole

2-[(E)-2-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole (PubChem CID 67960479) has the molecular formula C25H17ClF3N7O5S and a molecular weight of 619.97 g/mol. Its IUPAC name is 2-[(E)-2-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[(E)-2-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole
• PubChem CID: 67960479
• Molecular Formula: C25H17ClF3N7O5S
• Molecular Weight: 619.97 g/mol
• Exact Mass: 619.07
• IUPAC Name: 2-[(E)-2-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole
• SMILES: COc1cc(-c2nnc(/C=C/c3nnc(-c4ccc(S(C)(=O)=O)cn4)n3-c3ccc(OC(F)(F)F)cc3Cl)o2)ccn1
• InChI: InChI=1S/C25H17ClF3N7O5S/c1-39-22-11-14(9-10-30-22)24-35-33-21(40-24)8-7-20-32-34-23(18-5-4-16(13-31-18)42(2,37)38)36(20)19-6-3-15(12-17(19)26)41-25(27,28)29/h3-13H,1-2H3/b8-7+
• InChIKey: QIGGSWMXRPDIHL-BQYQJAHWSA-N
• XLogP: 4.91
• TPSA: 148.01 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.97
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole?

The IUPAC name of 2-[(E)-2-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole (CID 67960479) is 2-[(E)-2-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole.

What is the SMILES notation for 2-[(E)-2-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole?

The canonical SMILES for 2-[(E)-2-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole is COc1cc(-c2nnc(/C=C/c3nnc(-c4ccc(S(C)(=O)=O)cn4)n3-c3ccc(OC(F)(F)F)cc3Cl)o2)ccn1.

What is the InChIKey of 2-[(E)-2-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole?

The InChIKey is QIGGSWMXRPDIHL-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H17ClF3N7O5S/c1-39-22-11-14(9-10-30-22)24-35-33-21(40-24)8-7-20-32-34-23(18-5-4-16(13-31-18)42(2,37)38)36(20)19-6-3-15(12-17(19)26)41-25(27,28)29/h3-13H,1-2H3/b8-7+.

What are the key properties of 2-[(E)-2-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole?

2-[(E)-2-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole has a molecular weight of 619.97 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole is sourced from PubChem (CID 67960479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).