4-benzyl-3-[6-[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]hexyl]-5-(phenoxymethyl)-1,2,4-triazole

C38H40N6O2 — CID 11479040

About 4-benzyl-3-[6-[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]hexyl]-5-(phenoxymethyl)-1,2,4-triazole

4-benzyl-3-[6-[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]hexyl]-5-(phenoxymethyl)-1,2,4-triazole (PubChem CID 11479040) has the molecular formula C38H40N6O2 and a molecular weight of 612.78 g/mol. Its IUPAC name is 4-benzyl-3-[6-[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]hexyl]-5-(phenoxymethyl)-1,2,4-triazole.

Molecular Properties

• Compound Name: 4-benzyl-3-[6-[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]hexyl]-5-(phenoxymethyl)-1,2,4-triazole
• PubChem CID: 11479040
• Molecular Formula: C38H40N6O2
• Molecular Weight: 612.78 g/mol
• Exact Mass: 612.32
• IUPAC Name: 4-benzyl-3-[6-[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]hexyl]-5-(phenoxymethyl)-1,2,4-triazole
• SMILES: c1ccc(Cn2c(CCCCCCc3nnc(COc4ccccc4)n3Cc3ccccc3)nnc2COc2ccccc2)cc1
• InChI: InChI=1S/C38H40N6O2/c1(15-25-35-39-41-37(29-45-33-21-11-5-12-22-33)43(35)27-31-17-7-3-8-18-31)2-16-26-36-40-42-38(30-46-34-23-13-6-14-24-34)44(36)28-32-19-9-4-10-20-32/h3-14,17-24H,1-2,15-16,25-30H2
• InChIKey: SKEGYQKZVAXRKP-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 79.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.78
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[6-[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]hexyl]-5-(phenoxymethyl)-1,2,4-triazole?

The IUPAC name of 4-benzyl-3-[6-[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]hexyl]-5-(phenoxymethyl)-1,2,4-triazole (CID 11479040) is 4-benzyl-3-[6-[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]hexyl]-5-(phenoxymethyl)-1,2,4-triazole.

What is the SMILES notation for 4-benzyl-3-[6-[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]hexyl]-5-(phenoxymethyl)-1,2,4-triazole?

The canonical SMILES for 4-benzyl-3-[6-[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]hexyl]-5-(phenoxymethyl)-1,2,4-triazole is c1ccc(Cn2c(CCCCCCc3nnc(COc4ccccc4)n3Cc3ccccc3)nnc2COc2ccccc2)cc1.

What is the InChIKey of 4-benzyl-3-[6-[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]hexyl]-5-(phenoxymethyl)-1,2,4-triazole?

The InChIKey is SKEGYQKZVAXRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N6O2/c1(15-25-35-39-41-37(29-45-33-21-11-5-12-22-33)43(35)27-31-17-7-3-8-18-31)2-16-26-36-40-42-38(30-46-34-23-13-6-14-24-34)44(36)28-32-19-9-4-10-20-32/h3-14,17-24H,1-2,15-16,25-30H2.

What are the key properties of 4-benzyl-3-[6-[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]hexyl]-5-(phenoxymethyl)-1,2,4-triazole?

4-benzyl-3-[6-[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]hexyl]-5-(phenoxymethyl)-1,2,4-triazole has a molecular weight of 612.78 g/mol, XLogP of 7.47, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-3-[6-[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]hexyl]-5-(phenoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 11479040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).