ethyl 3-(3,5-ditrityltriazolo[4,5-b]pyridin-7-yl)sulfanylpropanoate

C48H40N4O2S — CID 130378546

IUPACethyl 3-(3,5-ditrityltriazolo[4,5-b]pyridin-7-yl)sulfanylpropanoate
SMILESCCOC(=O)CCSc1cc(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H40N4O2S/c1-2-54-44(53)33-34-55-42-35-43(47(36-21-9-3-10-22-36,37-23-11-4-12-24-37)38-25-13-5-14-26-38)49-46-45(42)50-51-52(46)48(39-27-15-6-16-28-39,40-29-17-7-18-30-40)41-31-19-8-20-32-41/h3-32,35H,2,33-34H2,1H3
InChIKeyRGWNZEJRSPYOIO-UHFFFAOYSA-N
MW736.94 g/mol
LogP10.09
Rot. Bonds13

About ethyl 3-(3,5-ditrityltriazolo[4,5-b]pyridin-7-yl)sulfanylpropanoate

ethyl 3-(3,5-ditrityltriazolo[4,5-b]pyridin-7-yl)sulfanylpropanoate (PubChem CID 130378546) has the molecular formula C48H40N4O2S and a molecular weight of 736.94 g/mol. Its IUPAC name is ethyl 3-(3,5-ditrityltriazolo[4,5-b]pyridin-7-yl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-(3,5-ditrityltriazolo[4,5-b]pyridin-7-yl)sulfanylpropanoate
PubChem CID130378546
Molecular FormulaC48H40N4O2S
Molecular Weight736.94 g/mol
Exact Mass736.29
IUPAC Nameethyl 3-(3,5-ditrityltriazolo[4,5-b]pyridin-7-yl)sulfanylpropanoate
SMILESCCOC(=O)CCSc1cc(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H40N4O2S/c1-2-54-44(53)33-34-55-42-35-43(47(36-21-9-3-10-22-36,37-23-11-4-12-24-37)38-25-13-5-14-26-38)49-46-45(42)50-51-52(46)48(39-27-15-6-16-28-39,40-29-17-7-18-30-40)41-31-19-8-20-32-41/h3-32,35H,2,33-34H2,1H3
InChIKeyRGWNZEJRSPYOIO-UHFFFAOYSA-N
XLogP10.09
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.94
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 ethyl 3-(3,5-ditrityltriazolo[4,5-b]pyridin-7-yl)sulfanylpropanoate?
The IUPAC name of ethyl 3-(3,5-ditrityltriazolo[4,5-b]pyridin-7-yl)sulfanylpropanoate (CID 130378546) is ethyl 3-(3,5-ditrityltriazolo[4,5-b]pyridin-7-yl)sulfanylpropanoate.
What is the SMILES notation for ethyl 3-(3,5-ditrityltriazolo[4,5-b]pyridin-7-yl)sulfanylpropanoate?
The canonical SMILES for ethyl 3-(3,5-ditrityltriazolo[4,5-b]pyridin-7-yl)sulfanylpropanoate is CCOC(=O)CCSc1cc(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-(3,5-ditrityltriazolo[4,5-b]pyridin-7-yl)sulfanylpropanoate?
The InChIKey is RGWNZEJRSPYOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40N4O2S/c1-2-54-44(53)33-34-55-42-35-43(47(36-21-9-3-10-22-36,37-23-11-4-12-24-37)38-25-13-5-14-26-38)49-46-45(42)50-51-52(46)48(39-27-15-6-16-28-39,40-29-17-7-18-30-40)41-31-19-8-20-32-41/h3-32,35H,2,33-34H2,1H3.
What are the key properties of ethyl 3-(3,5-ditrityltriazolo[4,5-b]pyridin-7-yl)sulfanylpropanoate?
ethyl 3-(3,5-ditrityltriazolo[4,5-b]pyridin-7-yl)sulfanylpropanoate has a molecular weight of 736.94 g/mol, XLogP of 10.09, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,5-ditrityltriazolo[4,5-b]pyridin-7-yl)sulfanylpropanoate is sourced from PubChem (CID 130378546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).