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

C26H19ClF3N7O5S — CID 76530335

IUPAC2-[2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(2,2,2-trifluoroethoxy)ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(C(=Cc3nnc(-c4ccc(S(C)(=O)=O)cn4)n3-c3ccccc3Cl)OCC(F)(F)F)o2)ccn1
InChIInChI=1S/C26H19ClF3N7O5S/c1-40-22-11-15(9-10-31-22)24-35-36-25(42-24)20(41-14-26(28,29)30)12-21-33-34-23(37(21)19-6-4-3-5-17(19)27)18-8-7-16(13-32-18)43(2,38)39/h3-13H,14H2,1-2H3
InChIKeyFTAYNHYSZKDNAK-UHFFFAOYSA-N
MW634.00 g/mol
LogP4.92
Rot. Bonds9

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

2-[2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(2,2,2-trifluoroethoxy)ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole (PubChem CID 76530335) has the molecular formula C26H19ClF3N7O5S and a molecular weight of 634.00 g/mol. Its IUPAC name is 2-[2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(2,2,2-trifluoroethoxy)ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(2,2,2-trifluoroethoxy)ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole
PubChem CID76530335
Molecular FormulaC26H19ClF3N7O5S
Molecular Weight634.00 g/mol
Exact Mass633.08
IUPAC Name2-[2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(2,2,2-trifluoroethoxy)ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(C(=Cc3nnc(-c4ccc(S(C)(=O)=O)cn4)n3-c3ccccc3Cl)OCC(F)(F)F)o2)ccn1
InChIInChI=1S/C26H19ClF3N7O5S/c1-40-22-11-15(9-10-31-22)24-35-36-25(42-24)20(41-14-26(28,29)30)12-21-33-34-23(37(21)19-6-4-3-5-17(19)27)18-8-7-16(13-32-18)43(2,38)39/h3-13H,14H2,1-2H3
InChIKeyFTAYNHYSZKDNAK-UHFFFAOYSA-N
XLogP4.92
TPSA148.01 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.00
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(2,2,2-trifluoroethoxy)ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(2,2,2-trifluoroethoxy)ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole (CID 76530335) is 2-[2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(2,2,2-trifluoroethoxy)ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(2,2,2-trifluoroethoxy)ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(2,2,2-trifluoroethoxy)ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole is COc1cc(-c2nnc(C(=Cc3nnc(-c4ccc(S(C)(=O)=O)cn4)n3-c3ccccc3Cl)OCC(F)(F)F)o2)ccn1.
What is the InChIKey of 2-[2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(2,2,2-trifluoroethoxy)ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole?
The InChIKey is FTAYNHYSZKDNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N7O5S/c1-40-22-11-15(9-10-31-22)24-35-36-25(42-24)20(41-14-26(28,29)30)12-21-33-34-23(37(21)19-6-4-3-5-17(19)27)18-8-7-16(13-32-18)43(2,38)39/h3-13H,14H2,1-2H3.
What are the key properties of 2-[2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(2,2,2-trifluoroethoxy)ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole?
2-[2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(2,2,2-trifluoroethoxy)ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole has a molecular weight of 634.00 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(2,2,2-trifluoroethoxy)ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole is sourced from PubChem (CID 76530335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).