3-benzylsulfonyl-5-[8-(5-benzylsulfonyl-4-phenyl-1,2,4-triazol-3-yl)octyl]-4-phenyl-1,2,4-triazole

C38H40N6O4S2 — CID 14066234

About 3-benzylsulfonyl-5-[8-(5-benzylsulfonyl-4-phenyl-1,2,4-triazol-3-yl)octyl]-4-phenyl-1,2,4-triazole

3-benzylsulfonyl-5-[8-(5-benzylsulfonyl-4-phenyl-1,2,4-triazol-3-yl)octyl]-4-phenyl-1,2,4-triazole (PubChem CID 14066234) has the molecular formula C38H40N6O4S2 and a molecular weight of 708.91 g/mol. Its IUPAC name is 3-benzylsulfonyl-5-[8-(5-benzylsulfonyl-4-phenyl-1,2,4-triazol-3-yl)octyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-benzylsulfonyl-5-[8-(5-benzylsulfonyl-4-phenyl-1,2,4-triazol-3-yl)octyl]-4-phenyl-1,2,4-triazole
• PubChem CID: 14066234
• Molecular Formula: C38H40N6O4S2
• Molecular Weight: 708.91 g/mol
• Exact Mass: 708.26
• IUPAC Name: 3-benzylsulfonyl-5-[8-(5-benzylsulfonyl-4-phenyl-1,2,4-triazol-3-yl)octyl]-4-phenyl-1,2,4-triazole
• SMILES: O=S(=O)(Cc1ccccc1)c1nnc(CCCCCCCCc2nnc(S(=O)(=O)Cc3ccccc3)n2-c2ccccc2)n1-c1ccccc1
• InChI: InChI=1S/C38H40N6O4S2/c45-49(46,29-31-19-9-5-10-20-31)37-41-39-35(43(37)33-23-13-7-14-24-33)27-17-3-1-2-4-18-28-36-40-42-38(44(36)34-25-15-8-16-26-34)50(47,48)30-32-21-11-6-12-22-32/h5-16,19-26H,1-4,17-18,27-30H2
• InChIKey: PRRDKTBGNOIEKP-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 129.70 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.91
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonyl-5-[8-(5-benzylsulfonyl-4-phenyl-1,2,4-triazol-3-yl)octyl]-4-phenyl-1,2,4-triazole?

The IUPAC name of 3-benzylsulfonyl-5-[8-(5-benzylsulfonyl-4-phenyl-1,2,4-triazol-3-yl)octyl]-4-phenyl-1,2,4-triazole (CID 14066234) is 3-benzylsulfonyl-5-[8-(5-benzylsulfonyl-4-phenyl-1,2,4-triazol-3-yl)octyl]-4-phenyl-1,2,4-triazole.

What is the SMILES notation for 3-benzylsulfonyl-5-[8-(5-benzylsulfonyl-4-phenyl-1,2,4-triazol-3-yl)octyl]-4-phenyl-1,2,4-triazole?

The canonical SMILES for 3-benzylsulfonyl-5-[8-(5-benzylsulfonyl-4-phenyl-1,2,4-triazol-3-yl)octyl]-4-phenyl-1,2,4-triazole is O=S(=O)(Cc1ccccc1)c1nnc(CCCCCCCCc2nnc(S(=O)(=O)Cc3ccccc3)n2-c2ccccc2)n1-c1ccccc1.

What is the InChIKey of 3-benzylsulfonyl-5-[8-(5-benzylsulfonyl-4-phenyl-1,2,4-triazol-3-yl)octyl]-4-phenyl-1,2,4-triazole?

The InChIKey is PRRDKTBGNOIEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N6O4S2/c45-49(46,29-31-19-9-5-10-20-31)37-41-39-35(43(37)33-23-13-7-14-24-33)27-17-3-1-2-4-18-28-36-40-42-38(44(36)34-25-15-8-16-26-34)50(47,48)30-32-21-11-6-12-22-32/h5-16,19-26H,1-4,17-18,27-30H2.

What are the key properties of 3-benzylsulfonyl-5-[8-(5-benzylsulfonyl-4-phenyl-1,2,4-triazol-3-yl)octyl]-4-phenyl-1,2,4-triazole?

3-benzylsulfonyl-5-[8-(5-benzylsulfonyl-4-phenyl-1,2,4-triazol-3-yl)octyl]-4-phenyl-1,2,4-triazole has a molecular weight of 708.91 g/mol, XLogP of 6.92, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzylsulfonyl-5-[8-(5-benzylsulfonyl-4-phenyl-1,2,4-triazol-3-yl)octyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 14066234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).