7-bromo-3,6-ditrityltriazolo[4,5-b]pyridin-5-amine

C43H32BrN5 — CID 126649778

IUPAC7-bromo-3,6-ditrityltriazolo[4,5-b]pyridin-5-amine
SMILESNc1nc2c(nnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c(Br)c1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H32BrN5/c44-38-37(42(31-19-7-1-8-20-31,32-21-9-2-10-22-32)33-23-11-3-12-24-33)40(45)46-41-39(38)47-48-49(41)43(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H,(H2,45,46)
InChIKeyURSWFYHJIPZJNG-UHFFFAOYSA-N
MW698.67 g/mol
LogP9.39
Rot. Bonds8

About 7-bromo-3,6-ditrityltriazolo[4,5-b]pyridin-5-amine

7-bromo-3,6-ditrityltriazolo[4,5-b]pyridin-5-amine (PubChem CID 126649778) has the molecular formula C43H32BrN5 and a molecular weight of 698.67 g/mol. Its IUPAC name is 7-bromo-3,6-ditrityltriazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-bromo-3,6-ditrityltriazolo[4,5-b]pyridin-5-amine
PubChem CID126649778
Molecular FormulaC43H32BrN5
Molecular Weight698.67 g/mol
Exact Mass697.18
IUPAC Name7-bromo-3,6-ditrityltriazolo[4,5-b]pyridin-5-amine
SMILESNc1nc2c(nnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c(Br)c1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H32BrN5/c44-38-37(42(31-19-7-1-8-20-31,32-21-9-2-10-22-32)33-23-11-3-12-24-33)40(45)46-41-39(38)47-48-49(41)43(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H,(H2,45,46)
InChIKeyURSWFYHJIPZJNG-UHFFFAOYSA-N
XLogP9.39
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.67
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-bromo-3,6-ditrityltriazolo[4,5-b]pyridin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-3-[2-fluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 145371869
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
3,5-Diphenyltriazolo[4,5-b]pyridine
CID 12569850
7-[(Z)-3-bromo-1-iodoprop-1-enyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
CID 138712598
7-[3-[2-fluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 155099269
7-[(1R)-3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 155099305
7-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 155099306
6-Bromo-2-butyl-5-methyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 67942920

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,6-ditrityltriazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-bromo-3,6-ditrityltriazolo[4,5-b]pyridin-5-amine (CID 126649778) is 7-bromo-3,6-ditrityltriazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-bromo-3,6-ditrityltriazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-bromo-3,6-ditrityltriazolo[4,5-b]pyridin-5-amine is Nc1nc2c(nnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c(Br)c1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 7-bromo-3,6-ditrityltriazolo[4,5-b]pyridin-5-amine?
The InChIKey is URSWFYHJIPZJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32BrN5/c44-38-37(42(31-19-7-1-8-20-31,32-21-9-2-10-22-32)33-23-11-3-12-24-33)40(45)46-41-39(38)47-48-49(41)43(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H,(H2,45,46).
What are the key properties of 7-bromo-3,6-ditrityltriazolo[4,5-b]pyridin-5-amine?
7-bromo-3,6-ditrityltriazolo[4,5-b]pyridin-5-amine has a molecular weight of 698.67 g/mol, XLogP of 9.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,6-ditrityltriazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 126649778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).