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

C39H31ClN8 — CID 19002220

About 7-chloro-2-ethyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole

7-chloro-2-ethyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole (PubChem CID 19002220) has the molecular formula C39H31ClN8 and a molecular weight of 647.19 g/mol. Its IUPAC name is 7-chloro-2-ethyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole.

Molecular Properties

• Compound Name: 7-chloro-2-ethyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole
• PubChem CID: 19002220
• Molecular Formula: C39H31ClN8
• Molecular Weight: 647.19 g/mol
• Exact Mass: 646.24
• IUPAC Name: 7-chloro-2-ethyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole
• SMILES: CCc1nn2ncc(Cl)c2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C39H31ClN8/c1-2-36-43-48-38(35(40)26-41-48)46(36)27-28-22-24-29(25-23-28)33-20-12-13-21-34(33)37-42-44-45-47(37)39(30-14-6-3-7-15-30,31-16-8-4-9-17-31)32-18-10-5-11-19-32/h3-26H,2,27H2,1H3
• InChIKey: FECHZSRIOHMZEF-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 78.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.19
LogP ≤ 5	7.96
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 7-chloro-2-ethyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole?

The IUPAC name of 7-chloro-2-ethyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole (CID 19002220) is 7-chloro-2-ethyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole.

What is the SMILES notation for 7-chloro-2-ethyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole?

The canonical SMILES for 7-chloro-2-ethyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole is CCc1nn2ncc(Cl)c2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 7-chloro-2-ethyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole?

The InChIKey is FECHZSRIOHMZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31ClN8/c1-2-36-43-48-38(35(40)26-41-48)46(36)27-28-22-24-29(25-23-28)33-20-12-13-21-34(33)37-42-44-45-47(37)39(30-14-6-3-7-15-30,31-16-8-4-9-17-31)32-18-10-5-11-19-32/h3-26H,2,27H2,1H3.

What are the key properties of 7-chloro-2-ethyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole?

7-chloro-2-ethyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole has a molecular weight of 647.19 g/mol, XLogP of 7.96, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-ethyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole is sourced from PubChem (CID 19002220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).