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

C24H14ClFN6O2 — CID 57377321

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

2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethynyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole (PubChem CID 57377321) has the molecular formula C24H14ClFN6O2 and a molecular weight of 472.87 g/mol. Its IUPAC name is 2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethynyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethynyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole
• PubChem CID: 57377321
• Molecular Formula: C24H14ClFN6O2
• Molecular Weight: 472.87 g/mol
• Exact Mass: 472.09
• IUPAC Name: 2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethynyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole
• SMILES: COc1cc(-c2nnc(C#Cc3nnc(-c4ccc(F)cc4)n3-c3ccccc3Cl)o2)ccn1
• InChI: InChI=1S/C24H14ClFN6O2/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/h2-9,12-14H,1H3
• InChIKey: DJIYIPSOWJBOGU-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 91.75 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.87
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethynyl]-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]ethynyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole (CID 57377321) is 2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethynyl]-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]ethynyl]-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]ethynyl]-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]ethynyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole?

The InChIKey is DJIYIPSOWJBOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClFN6O2/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/h2-9,12-14H,1H3.

What are the key properties of 2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethynyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole?

2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethynyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole has a molecular weight of 472.87 g/mol, XLogP of 4.58, 4 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]ethynyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole is sourced from PubChem (CID 57377321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).