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

C24H18ClN7O4S — CID 57378738

About 2-[(E)-2-[4-(2-chlorophenyl)-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-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole (PubChem CID 57378738) has the molecular formula C24H18ClN7O4S and a molecular weight of 535.97 g/mol. Its IUPAC name is 2-[(E)-2-[4-(2-chlorophenyl)-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-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole
• PubChem CID: 57378738
• Molecular Formula: C24H18ClN7O4S
• Molecular Weight: 535.97 g/mol
• Exact Mass: 535.08
• IUPAC Name: 2-[(E)-2-[4-(2-chlorophenyl)-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-c3ccccc3Cl)o2)ccn1
• InChI: InChI=1S/C24H18ClN7O4S/c1-35-22-13-15(11-12-26-22)24-31-29-21(36-24)10-9-20-28-30-23(32(20)19-6-4-3-5-17(19)25)18-8-7-16(14-27-18)37(2,33)34/h3-14H,1-2H3/b10-9+
• InChIKey: YUZGATGNXIWEAT-MDZDMXLPSA-N
• XLogP: 4.01
• TPSA: 138.78 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.97
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-(2-chlorophenyl)-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-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole (CID 57378738) is 2-[(E)-2-[4-(2-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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-c3ccccc3Cl)o2)ccn1.

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

The InChIKey is YUZGATGNXIWEAT-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H18ClN7O4S/c1-35-22-13-15(11-12-26-22)24-31-29-21(36-24)10-9-20-28-30-23(32(20)19-6-4-3-5-17(19)25)18-8-7-16(14-27-18)37(2,33)34/h3-14H,1-2H3/b10-9+.

What are the key properties of 2-[(E)-2-[4-(2-chlorophenyl)-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-chlorophenyl)-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 535.97 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[4-(2-chlorophenyl)-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 57378738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).