2,7-diethyl-6-(methoxymethyl)-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole

C43H40N8O — CID 10532613

IUPAC2,7-diethyl-6-(methoxymethyl)-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole
SMILESCCc1nc2c(CC)c(COC)n(Cc3ccc(-c4ccccc4-c4nnnn4C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)n2n1
InChIInChI=1S/C43H40N8O/c1-4-36-39(30-52-3)49(51-41(36)44-40(5-2)46-51)29-31-25-27-32(28-26-31)37-23-15-16-24-38(37)42-45-47-48-50(42)43(33-17-9-6-10-18-33,34-19-11-7-12-20-34)35-21-13-8-14-22-35/h6-28H,4-5,29-30H2,1-3H3
InChIKeyHKYAYVJTYQAFCN-UHFFFAOYSA-N
MW684.85 g/mol
LogP8.01
Rot. Bonds12

About 2,7-diethyl-6-(methoxymethyl)-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole

2,7-diethyl-6-(methoxymethyl)-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole (PubChem CID 10532613) has the molecular formula C43H40N8O and a molecular weight of 684.85 g/mol. Its IUPAC name is 2,7-diethyl-6-(methoxymethyl)-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole.

Molecular Properties

Compound Name2,7-diethyl-6-(methoxymethyl)-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole
PubChem CID10532613
Molecular FormulaC43H40N8O
Molecular Weight684.85 g/mol
Exact Mass684.33
IUPAC Name2,7-diethyl-6-(methoxymethyl)-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole
SMILESCCc1nc2c(CC)c(COC)n(Cc3ccc(-c4ccccc4-c4nnnn4C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)n2n1
InChIInChI=1S/C43H40N8O/c1-4-36-39(30-52-3)49(51-41(36)44-40(5-2)46-51)29-31-25-27-32(28-26-31)37-23-15-16-24-38(37)42-45-47-48-50(42)43(33-17-9-6-10-18-33,34-19-11-7-12-20-34)35-21-13-8-14-22-35/h6-28H,4-5,29-30H2,1-3H3
InChIKeyHKYAYVJTYQAFCN-UHFFFAOYSA-N
XLogP8.01
TPSA87.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.85
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 2,7-diethyl-6-(methoxymethyl)-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole?
The IUPAC name of 2,7-diethyl-6-(methoxymethyl)-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole (CID 10532613) is 2,7-diethyl-6-(methoxymethyl)-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole.
What is the SMILES notation for 2,7-diethyl-6-(methoxymethyl)-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole?
The canonical SMILES for 2,7-diethyl-6-(methoxymethyl)-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole is CCc1nc2c(CC)c(COC)n(Cc3ccc(-c4ccccc4-c4nnnn4C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)n2n1.
What is the InChIKey of 2,7-diethyl-6-(methoxymethyl)-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole?
The InChIKey is HKYAYVJTYQAFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N8O/c1-4-36-39(30-52-3)49(51-41(36)44-40(5-2)46-51)29-31-25-27-32(28-26-31)37-23-15-16-24-38(37)42-45-47-48-50(42)43(33-17-9-6-10-18-33,34-19-11-7-12-20-34)35-21-13-8-14-22-35/h6-28H,4-5,29-30H2,1-3H3.
What are the key properties of 2,7-diethyl-6-(methoxymethyl)-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole?
2,7-diethyl-6-(methoxymethyl)-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole has a molecular weight of 684.85 g/mol, XLogP of 8.01, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diethyl-6-(methoxymethyl)-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole is sourced from PubChem (CID 10532613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).