2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetic acid

C51H39N5O2S — CID 118948958

IUPAC2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetic acid
SMILESO=C(O)C(Sc1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C51H39N5O2S/c57-49(58)47(37-22-8-1-9-23-37)59-44-36-45(53-50(38-24-10-2-11-25-38,39-26-12-3-13-27-39)40-28-14-4-15-29-40)52-48-46(44)54-55-56(48)51(41-30-16-5-17-31-41,42-32-18-6-19-33-42)43-34-20-7-21-35-43/h1-36,47H,(H,52,53)(H,57,58)
InChIKeyYZTQBUGTXMABHC-UHFFFAOYSA-N
MW785.97 g/mol
LogP10.99
Rot. Bonds13

About 2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetic acid

2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetic acid (PubChem CID 118948958) has the molecular formula C51H39N5O2S and a molecular weight of 785.97 g/mol. Its IUPAC name is 2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetic acid
PubChem CID118948958
Molecular FormulaC51H39N5O2S
Molecular Weight785.97 g/mol
Exact Mass785.28
IUPAC Name2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetic acid
SMILESO=C(O)C(Sc1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C51H39N5O2S/c57-49(58)47(37-22-8-1-9-23-37)59-44-36-45(53-50(38-24-10-2-11-25-38,39-26-12-3-13-27-39)40-28-14-4-15-29-40)52-48-46(44)54-55-56(48)51(41-30-16-5-17-31-41,42-32-18-6-19-33-42)43-34-20-7-21-35-43/h1-36,47H,(H,52,53)(H,57,58)
InChIKeyYZTQBUGTXMABHC-UHFFFAOYSA-N
XLogP10.99
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.97
LogP ≤ 510.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

US10981879, Example 106
CID 130365218
Ethyl 3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylpropanoate
CID 118949031
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 (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate
CID 130450644
(3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoic acid
CID 130450722
2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylacetic acid
CID 135259726
2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-(2-chlorophenyl)acetic acid
CID 135259731
2-[[2-Amino-3-hydrazinyl-6-(tritylamino)-4-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 135267203

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetic acid?
The IUPAC name of 2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetic acid (CID 118948958) is 2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetic acid.
What is the SMILES notation for 2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetic acid?
The canonical SMILES for 2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetic acid is O=C(O)C(Sc1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetic acid?
The InChIKey is YZTQBUGTXMABHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H39N5O2S/c57-49(58)47(37-22-8-1-9-23-37)59-44-36-45(53-50(38-24-10-2-11-25-38,39-26-12-3-13-27-39)40-28-14-4-15-29-40)52-48-46(44)54-55-56(48)51(41-30-16-5-17-31-41,42-32-18-6-19-33-42)43-34-20-7-21-35-43/h1-36,47H,(H,52,53)(H,57,58).
What are the key properties of 2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetic acid?
2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetic acid has a molecular weight of 785.97 g/mol, XLogP of 10.99, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetic acid is sourced from PubChem (CID 118948958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).