2-ethyl-6-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole

C42H38N8 — CID 19002213

About 2-ethyl-6-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole

2-ethyl-6-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole (PubChem CID 19002213) has the molecular formula C42H38N8 and a molecular weight of 654.82 g/mol. Its IUPAC name is 2-ethyl-6-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole.

Molecular Properties

• Compound Name: 2-ethyl-6-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole
• PubChem CID: 19002213
• Molecular Formula: C42H38N8
• Molecular Weight: 654.82 g/mol
• Exact Mass: 654.32
• IUPAC Name: 2-ethyl-6-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole
• SMILES: CCCc1cc2n(Cc3ccc(-c4ccccc4-c4nnnn4C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c(CC)nn2n1
• InChI: InChI=1S/C42H38N8/c1-3-16-36-29-40-48(39(4-2)45-50(40)44-36)30-31-25-27-32(28-26-31)37-23-14-15-24-38(37)41-43-46-47-49(41)42(33-17-8-5-9-18-33,34-19-10-6-11-20-34)35-21-12-7-13-22-35/h5-15,17-29H,3-4,16,30H2,1-2H3
• InChIKey: XJWCXVSBHUNUDA-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 78.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.82
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole?

The IUPAC name of 2-ethyl-6-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole (CID 19002213) is 2-ethyl-6-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole.

What is the SMILES notation for 2-ethyl-6-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole?

The canonical SMILES for 2-ethyl-6-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole is CCCc1cc2n(Cc3ccc(-c4ccccc4-c4nnnn4C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c(CC)nn2n1.

What is the InChIKey of 2-ethyl-6-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole?

The InChIKey is XJWCXVSBHUNUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N8/c1-3-16-36-29-40-48(39(4-2)45-50(40)44-36)30-31-25-27-32(28-26-31)37-23-14-15-24-38(37)41-43-46-47-49(41)42(33-17-8-5-9-18-33,34-19-10-6-11-20-34)35-21-12-7-13-22-35/h5-15,17-29H,3-4,16,30H2,1-2H3.

What are the key properties of 2-ethyl-6-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole?

2-ethyl-6-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole has a molecular weight of 654.82 g/mol, XLogP of 8.25, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-6-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole is sourced from PubChem (CID 19002213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).