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

C52H41N5O — CID 130450705

IUPAC(3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanal
SMILESO=CC[C@H](c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H41N5O/c58-37-36-46(39-22-8-1-9-23-39)47-38-48(54-51(40-24-10-2-11-25-40,41-26-12-3-13-27-41)42-28-14-4-15-29-42)53-50-49(47)55-56-57(50)52(43-30-16-5-17-31-43,44-32-18-6-19-33-44)45-34-20-7-21-35-45/h1-35,37-38,46H,36H2,(H,53,54)/t46-/m1/s1
InChIKeyNFQOOYMRJVHJKG-YACUFSJGSA-N
MW751.93 g/mol
LogP10.79
Rot. Bonds13

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

(3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanal (PubChem CID 130450705) has the molecular formula C52H41N5O and a molecular weight of 751.93 g/mol. Its IUPAC name is (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanal.

Molecular Properties

Compound Name(3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanal
PubChem CID130450705
Molecular FormulaC52H41N5O
Molecular Weight751.93 g/mol
Exact Mass751.33
IUPAC Name(3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanal
SMILESO=CC[C@H](c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H41N5O/c58-37-36-46(39-22-8-1-9-23-39)47-38-48(54-51(40-24-10-2-11-25-40,41-26-12-3-13-27-41)42-28-14-4-15-29-42)53-50-49(47)55-56-57(50)52(43-30-16-5-17-31-43,44-32-18-6-19-33-44)45-34-20-7-21-35-45/h1-35,37-38,46H,36H2,(H,53,54)/t46-/m1/s1
InChIKeyNFQOOYMRJVHJKG-YACUFSJGSA-N
XLogP10.79
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.93
LogP ≤ 510.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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
US11059818, Example 35
CID 162533926
7-[(Z)-3-bromo-1-iodoprop-1-enyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
CID 138712598
N-[2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexanecarboxamide
CID 67909960
2-N-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexane-1,2-dicarboxamide
CID 67909995
4-(Tetrazolo[1,5-a]quinoxalin-4-ylamino)benzaldehyde
CID 123135950
3-[3-(1,2-Dihydroquinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzaldehyde
CID 123766515
3,6-Ditrityltriazolo[4,5-b]pyridin-5-amine
CID 126649422
7-bromo-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
CID 126649683
7-benzyl-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
CID 126650043
5,6-Ditrityltriazolo[4,5-b]pyridin-3-amine
CID 126650455
[3-Trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]methanol
CID 126676404

Frequently Asked Questions

What is the IUPAC name of (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanal?
The IUPAC name of (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanal (CID 130450705) is (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanal.
What is the SMILES notation for (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanal?
The canonical SMILES for (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanal is O=CC[C@H](c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanal?
The InChIKey is NFQOOYMRJVHJKG-YACUFSJGSA-N. The full InChI is InChI=1S/C52H41N5O/c58-37-36-46(39-22-8-1-9-23-39)47-38-48(54-51(40-24-10-2-11-25-40,41-26-12-3-13-27-41)42-28-14-4-15-29-42)53-50-49(47)55-56-57(50)52(43-30-16-5-17-31-43,44-32-18-6-19-33-44)45-34-20-7-21-35-45/h1-35,37-38,46H,36H2,(H,53,54)/t46-/m1/s1.
What are the key properties of (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanal?
(3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanal has a molecular weight of 751.93 g/mol, XLogP of 10.79, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanal is sourced from PubChem (CID 130450705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).