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

C39H31ClN8 — CID 19002208

IUPAC7-chloro-2-ethyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole
SMILESCCc1nc2c(Cl)cn(Cc3ccc(-c4ccccc4-c4nnnn4C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)n2n1
InChIInChI=1S/C39H31ClN8/c1-2-36-41-38-35(40)27-46(48(38)43-36)26-28-22-24-29(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/h3-25,27H,2,26H2,1H3
InChIKeyVOKQOEULDFLCKB-UHFFFAOYSA-N
MW647.19 g/mol
LogP7.96
Rot. Bonds9

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

7-chloro-2-ethyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole (PubChem CID 19002208) has the molecular formula C39H31ClN8 and a molecular weight of 647.19 g/mol. Its IUPAC name is 7-chloro-2-ethyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole.

Molecular Properties

Compound Name7-chloro-2-ethyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole
PubChem CID19002208
Molecular FormulaC39H31ClN8
Molecular Weight647.19 g/mol
Exact Mass646.24
IUPAC Name7-chloro-2-ethyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole
SMILESCCc1nc2c(Cl)cn(Cc3ccc(-c4ccccc4-c4nnnn4C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)n2n1
InChIInChI=1S/C39H31ClN8/c1-2-36-41-38-35(40)27-46(48(38)43-36)26-28-22-24-29(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/h3-25,27H,2,26H2,1H3
InChIKeyVOKQOEULDFLCKB-UHFFFAOYSA-N
XLogP7.96
TPSA78.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.19
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-ethyl-5-[[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-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole (CID 19002208) is 7-chloro-2-ethyl-5-[[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-5-[[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-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole is CCc1nc2c(Cl)cn(Cc3ccc(-c4ccccc4-c4nnnn4C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)n2n1.
What is the InChIKey of 7-chloro-2-ethyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole?
The InChIKey is VOKQOEULDFLCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31ClN8/c1-2-36-41-38-35(40)27-46(48(38)43-36)26-28-22-24-29(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/h3-25,27H,2,26H2,1H3.
What are the key properties of 7-chloro-2-ethyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole?
7-chloro-2-ethyl-5-[[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-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole is sourced from PubChem (CID 19002208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).