2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[[4-(2-chlorophenyl)-5-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole

C33H25Cl3N8O2S — CID 159427096

About 2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[[4-(2-chlorophenyl)-5-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole

2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[[4-(2-chlorophenyl)-5-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 159427096) has the molecular formula C33H25Cl3N8O2S and a molecular weight of 704.04 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[[4-(2-chlorophenyl)-5-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[[4-(2-chlorophenyl)-5-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
• PubChem CID: 159427096
• Molecular Formula: C33H25Cl3N8O2S
• Molecular Weight: 704.04 g/mol
• Exact Mass: 702.09
• IUPAC Name: 2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[[4-(2-chlorophenyl)-5-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
• SMILES: Cc1ccc(-c2nnc(CCl)o2)cc1.Cc1ccc(-c2nnc(CSc3nnc(-c4ccnc(Cl)c4)n3-c3ccccc3Cl)o2)cc1
• InChI: InChI=1S/C23H16Cl2N6OS.C10H9ClN2O/c1-14-6-8-15(9-7-14)22-29-27-20(32-22)13-33-23-30-28-21(16-10-11-26-19(25)12-16)31(23)18-5-3-2-4-17(18)24;1-7-2-4-8(5-3-7)10-13-12-9(6-11)14-10/h2-12H,13H2,1H3;2-5H,6H2,1H3
• InChIKey: LQMSFIZWAXAZSI-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 121.44 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.04
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[[4-(2-chlorophenyl)-5-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?

The IUPAC name of 2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[[4-(2-chlorophenyl)-5-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (CID 159427096) is 2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[[4-(2-chlorophenyl)-5-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.

What is the SMILES notation for 2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[[4-(2-chlorophenyl)-5-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?

The canonical SMILES for 2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[[4-(2-chlorophenyl)-5-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc(CCl)o2)cc1.Cc1ccc(-c2nnc(CSc3nnc(-c4ccnc(Cl)c4)n3-c3ccccc3Cl)o2)cc1.

What is the InChIKey of 2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[[4-(2-chlorophenyl)-5-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?

The InChIKey is LQMSFIZWAXAZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N6OS.C10H9ClN2O/c1-14-6-8-15(9-7-14)22-29-27-20(32-22)13-33-23-30-28-21(16-10-11-26-19(25)12-16)31(23)18-5-3-2-4-17(18)24;1-7-2-4-8(5-3-7)10-13-12-9(6-11)14-10/h2-12H,13H2,1H3;2-5H,6H2,1H3.

What are the key properties of 2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[[4-(2-chlorophenyl)-5-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?

2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[[4-(2-chlorophenyl)-5-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 704.04 g/mol, XLogP of 9.07, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[[4-(2-chlorophenyl)-5-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 159427096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).