ethyl 3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate

C48H41N5O2S — CID 118949031

IUPACethyl 3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate
SMILESCCOC(=O)CCSc1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H41N5O2S/c1-2-55-44(54)33-34-56-42-35-43(50-47(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)51-52-53(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,(H,49,50)
InChIKeyKVIWPXYBUXFRDB-UHFFFAOYSA-N
MW751.96 g/mol
LogP10.12
Rot. Bonds14

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

ethyl 3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate (PubChem CID 118949031) has the molecular formula C48H41N5O2S and a molecular weight of 751.96 g/mol. Its IUPAC name is ethyl 3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate
PubChem CID118949031
Molecular FormulaC48H41N5O2S
Molecular Weight751.96 g/mol
Exact Mass751.30
IUPAC Nameethyl 3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate
SMILESCCOC(=O)CCSc1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H41N5O2S/c1-2-55-44(54)33-34-56-42-35-43(50-47(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)51-52-53(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,(H,49,50)
InChIKeyKVIWPXYBUXFRDB-UHFFFAOYSA-N
XLogP10.12
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.96
LogP ≤ 510.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

US10981879, Example 106
CID 130365218
2-Phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetic acid
CID 118948958
4-Iodo-3-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylmethyl]benzonitrile
CID 118948986
N-benzyl-2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetamide
CID 118949226
4-[3-Trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylbutan-2-one
CID 130375475
4-(3,5-Ditrityltriazolo[4,5-b]pyridin-7-yl)sulfanylbutan-2-one
CID 130375476
2-[5-(Methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]sulfanyl-2-phenylacetic acid
CID 130375503
Ethyl 3-(3,5-ditrityltriazolo[4,5-b]pyridin-7-yl)sulfanylpropanoate
CID 130378546
methyl (E)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enoate
CID 130431966
(Z)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal
CID 130450612
methyl (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate
CID 130450644
(4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butanal
CID 130451140

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate?
The IUPAC name of ethyl 3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate (CID 118949031) is ethyl 3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate.
What is the SMILES notation for ethyl 3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate?
The canonical SMILES for ethyl 3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate is CCOC(=O)CCSc1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate?
The InChIKey is KVIWPXYBUXFRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41N5O2S/c1-2-55-44(54)33-34-56-42-35-43(50-47(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)51-52-53(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,(H,49,50).
What are the key properties of ethyl 3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate?
ethyl 3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate has a molecular weight of 751.96 g/mol, XLogP of 10.12, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate is sourced from PubChem (CID 118949031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).