S-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]] N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]carbamothioate

C23H16ClN7O2S — CID 88854649

About S-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]] N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]carbamothioate

S-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]] N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]carbamothioate (PubChem CID 88854649) has the molecular formula C23H16ClN7O2S and a molecular weight of 489.95 g/mol. Its IUPAC name is S-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]] N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]carbamothioate.

Molecular Properties

• Compound Name: S-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]] N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]carbamothioate
• PubChem CID: 88854649
• Molecular Formula: C23H16ClN7O2S
• Molecular Weight: 489.95 g/mol
• Exact Mass: 489.08
• IUPAC Name: S-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]] N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]carbamothioate
• SMILES: Cc1ccc(-c2nnc(NC(=O)Sc3nnc(-c4ccncc4)n3-c3ccccc3Cl)o2)cc1
• InChI: InChI=1S/C23H16ClN7O2S/c1-14-6-8-16(9-7-14)20-28-29-21(33-20)26-23(32)34-22-30-27-19(15-10-12-25-13-11-15)31(22)18-5-3-2-4-17(18)24/h2-13H,1H3,(H,26,29,32)
• InChIKey: IPCCBWNPMPCKQB-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 111.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.95
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]] N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]carbamothioate?

The IUPAC name of S-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]] N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]carbamothioate (CID 88854649) is S-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]] N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]carbamothioate.

What is the SMILES notation for S-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]] N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]carbamothioate?

The canonical SMILES for S-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]] N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]carbamothioate is Cc1ccc(-c2nnc(NC(=O)Sc3nnc(-c4ccncc4)n3-c3ccccc3Cl)o2)cc1.

What is the InChIKey of S-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]] N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]carbamothioate?

The InChIKey is IPCCBWNPMPCKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN7O2S/c1-14-6-8-16(9-7-14)20-28-29-21(33-20)26-23(32)34-22-30-27-19(15-10-12-25-13-11-15)31(22)18-5-3-2-4-17(18)24/h2-13H,1H3,(H,26,29,32).

What are the key properties of S-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]] N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]carbamothioate?

S-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]] N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]carbamothioate has a molecular weight of 489.95 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for S-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]] N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]carbamothioate is sourced from PubChem (CID 88854649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).