(4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butan-1-ol

C53H45N5O — CID 130450947

IUPAC(4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butan-1-ol
SMILESOCCC[C@H](c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C53H45N5O/c59-38-22-37-47(40-23-8-1-9-24-40)48-39-49(55-52(41-25-10-2-11-26-41,42-27-12-3-13-28-42)43-29-14-4-15-30-43)54-51-50(48)56-57-58(51)53(44-31-16-5-17-32-44,45-33-18-6-19-34-45)46-35-20-7-21-36-46/h1-21,23-36,39,47,59H,22,37-38H2,(H,54,55)/t47-/m1/s1
InChIKeyHVNUXVVHZJOKJU-QZNUWAOFSA-N
MW767.98 g/mol
LogP10.97
Rot. Bonds14

About (4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butan-1-ol

(4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butan-1-ol (PubChem CID 130450947) has the molecular formula C53H45N5O and a molecular weight of 767.98 g/mol. Its IUPAC name is (4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butan-1-ol.

Molecular Properties

Compound Name(4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butan-1-ol
PubChem CID130450947
Molecular FormulaC53H45N5O
Molecular Weight767.98 g/mol
Exact Mass767.36
IUPAC Name(4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butan-1-ol
SMILESOCCC[C@H](c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C53H45N5O/c59-38-22-37-47(40-23-8-1-9-24-40)48-39-49(55-52(41-25-10-2-11-26-41,42-27-12-3-13-28-42)43-29-14-4-15-30-43)54-51-50(48)56-57-58(51)53(44-31-16-5-17-32-44,45-33-18-6-19-34-45)46-35-20-7-21-36-46/h1-21,23-36,39,47,59H,22,37-38H2,(H,54,55)/t47-/m1/s1
InChIKeyHVNUXVVHZJOKJU-QZNUWAOFSA-N
XLogP10.97
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.98
LogP ≤ 510.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-{(1R)-1-phenyl-3-[(4-phenylbicyclo[2.2.2]octan-1-yl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CID 154702630
7-[(1R)-1,2-diphenylethyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CID 154702628
7-[(1R)-1,4-diphenylbutyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 162659225
7-[(1R)-3-[methyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 162664454
7-(1,3-diphenylpropyl)-2H-triazolo[4,5-b]pyridin-5-amine
CID 145371646
7-[(Z)-3-bromo-1-iodoprop-1-enyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
CID 138712598
[3-Amino-3-[4-[12-phenyl-3-(3,3,3-trifluoropropyl)-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutyl]methanol
CID 44555653
[4-[[2-[4-(Trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]methyl]cyclohexyl]methanol
CID 59276405
3-[[(3R)-3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol
CID 155099284
3-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol
CID 155099285
2-[4-(5-Anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]ethanol
CID 11588006
3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenyl-2-(2H-tetrazol-5-yl)propan-1-ol
CID 19425834

Frequently Asked Questions

What is the IUPAC name of (4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butan-1-ol?
The IUPAC name of (4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butan-1-ol (CID 130450947) is (4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butan-1-ol.
What is the SMILES notation for (4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butan-1-ol?
The canonical SMILES for (4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butan-1-ol is OCCC[C@H](c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butan-1-ol?
The InChIKey is HVNUXVVHZJOKJU-QZNUWAOFSA-N. The full InChI is InChI=1S/C53H45N5O/c59-38-22-37-47(40-23-8-1-9-24-40)48-39-49(55-52(41-25-10-2-11-26-41,42-27-12-3-13-28-42)43-29-14-4-15-30-43)54-51-50(48)56-57-58(51)53(44-31-16-5-17-32-44,45-33-18-6-19-34-45)46-35-20-7-21-36-46/h1-21,23-36,39,47,59H,22,37-38H2,(H,54,55)/t47-/m1/s1.
What are the key properties of (4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butan-1-ol?
(4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butan-1-ol has a molecular weight of 767.98 g/mol, XLogP of 10.97, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butan-1-ol is sourced from PubChem (CID 130450947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).