2-[[4-ethyl-5-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole

C33H27N11O6S2 — CID 87888654

About 2-[[4-ethyl-5-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole

2-[[4-ethyl-5-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 87888654) has the molecular formula C33H27N11O6S2 and a molecular weight of 737.78 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[[4-ethyl-5-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
• PubChem CID: 87888654
• Molecular Formula: C33H27N11O6S2
• Molecular Weight: 737.78 g/mol
• Exact Mass: 737.16
• IUPAC Name: 2-[[4-ethyl-5-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
• SMILES: CCn1c(SCc2cc(-c3cccc([N+](=O)[O-])c3)cnc2-c2nnc(SCc3nnc(-c4cccc([N+](=O)[O-])c4)o3)n2CC)nnc1-c1ccco1
• InChI: InChI=1S/C33H27N11O6S2/c1-3-41-29(26-12-7-13-49-26)36-39-32(41)51-18-23-14-22(20-8-5-10-24(15-20)43(45)46)17-34-28(23)30-37-40-33(42(30)4-2)52-19-27-35-38-31(50-27)21-9-6-11-25(16-21)44(47)48/h5-17H,3-4,18-19H2,1-2H3
• InChIKey: QINCZOSLPPSQLV-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 212.65 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.78
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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-[[4-ethyl-5-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole?

The IUPAC name of 2-[[4-ethyl-5-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole (CID 87888654) is 2-[[4-ethyl-5-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole.

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

The canonical SMILES for 2-[[4-ethyl-5-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole is CCn1c(SCc2cc(-c3cccc([N+](=O)[O-])c3)cnc2-c2nnc(SCc3nnc(-c4cccc([N+](=O)[O-])c4)o3)n2CC)nnc1-c1ccco1.

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

The InChIKey is QINCZOSLPPSQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N11O6S2/c1-3-41-29(26-12-7-13-49-26)36-39-32(41)51-18-23-14-22(20-8-5-10-24(15-20)43(45)46)17-34-28(23)30-37-40-33(42(30)4-2)52-19-27-35-38-31(50-27)21-9-6-11-25(16-21)44(47)48/h5-17H,3-4,18-19H2,1-2H3.

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

2-[[4-ethyl-5-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 737.78 g/mol, XLogP of 7.35, 14 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-ethyl-5-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 87888654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).