2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

C18H13ClN6O3S — CID 55306913

About 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 55306913) has the molecular formula C18H13ClN6O3S and a molecular weight of 428.86 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
• PubChem CID: 55306913
• Molecular Formula: C18H13ClN6O3S
• Molecular Weight: 428.86 g/mol
• Exact Mass: 428.05
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
• SMILES: Cn1c(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C18H13ClN6O3S/c1-24-16(11-2-6-13(19)7-3-11)21-23-18(24)29-10-15-20-22-17(28-15)12-4-8-14(9-5-12)25(26)27/h2-9H,10H2,1H3
• InChIKey: JHLFKPOQWYUJPR-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 112.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.86
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 55306913) is 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is Cn1c(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nnc1-c1ccc(Cl)cc1.

What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?

The InChIKey is JHLFKPOQWYUJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN6O3S/c1-24-16(11-2-6-13(19)7-3-11)21-23-18(24)29-10-15-20-22-17(28-15)12-4-8-14(9-5-12)25(26)27/h2-9H,10H2,1H3.

What are the key properties of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?

2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 428.86 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 55306913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).