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

C40H34N8 — CID 19002114

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

2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole (PubChem CID 19002114) has the molecular formula C40H34N8 and a molecular weight of 626.77 g/mol. Its IUPAC name is 2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole.

Molecular Properties

• Compound Name: 2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole
• PubChem CID: 19002114
• Molecular Formula: C40H34N8
• Molecular Weight: 626.77 g/mol
• Exact Mass: 626.29
• IUPAC Name: 2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole
• SMILES: CCCc1nn2nccc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C40H34N8/c1-2-14-37-43-48-38(27-28-41-48)46(37)29-30-23-25-31(26-24-30)35-21-12-13-22-36(35)39-42-44-45-47(39)40(32-15-6-3-7-16-32,33-17-8-4-9-18-33)34-19-10-5-11-20-34/h3-13,15-28H,2,14,29H2,1H3
• InChIKey: JWWYYLDLUXIQCK-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 78.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.77
LogP ≤ 5	7.69
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-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole?

The IUPAC name of 2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole (CID 19002114) is 2-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-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole?

The canonical SMILES for 2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole is CCCc1nn2nccc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

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

The InChIKey is JWWYYLDLUXIQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N8/c1-2-14-37-43-48-38(27-28-41-48)46(37)29-30-23-25-31(26-24-30)35-21-12-13-22-36(35)39-42-44-45-47(39)40(32-15-6-3-7-16-32,33-17-8-4-9-18-33)34-19-10-5-11-20-34/h3-13,15-28H,2,14,29H2,1H3.

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

2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole has a molecular weight of 626.77 g/mol, XLogP of 7.69, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole is sourced from PubChem (CID 19002114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).