7-(bromomethyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine

C44H34BrN5 — CID 126676447

IUPAC7-(bromomethyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
SMILESBrCc1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H34BrN5/c45-32-33-31-40(47-43(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36)46-42-41(33)48-49-50(42)44(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-31H,32H2,(H,46,47)
InChIKeyHIBJMZXFJJJESV-UHFFFAOYSA-N
MW712.70 g/mol
LogP9.97
Rot. Bonds10

About 7-(bromomethyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine

7-(bromomethyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine (PubChem CID 126676447) has the molecular formula C44H34BrN5 and a molecular weight of 712.70 g/mol. Its IUPAC name is 7-(bromomethyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-(bromomethyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
PubChem CID126676447
Molecular FormulaC44H34BrN5
Molecular Weight712.70 g/mol
Exact Mass711.20
IUPAC Name7-(bromomethyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
SMILESBrCc1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H34BrN5/c45-32-33-31-40(47-43(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36)46-42-41(33)48-49-50(42)44(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-31H,32H2,(H,46,47)
InChIKeyHIBJMZXFJJJESV-UHFFFAOYSA-N
XLogP9.97
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.70
LogP ≤ 59.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexyl-5,7-di(phenyl)-1H-imidazo[4,5-b]pyridine
CID 16109435
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
2,6-Dphenyl-8-propyl-1-deazapurine
CID 16109427
Mpo-IN-4
CID 126650041
7-{(1R)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CID 130450939
7-[(1R)-1,2-diphenylethyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CID 154702628
2,6-Diphenyl-8-ethyl-1-deazapurine
CID 16109432
3-phenyl-N-(2-phenylethyl)triazolo[4,5-b]pyridin-5-amine
CID 57396964
US10214527, Example 17
CID 126650314
US10214527, Example 23
CID 126679246
7-[(1R)-1-phenyl-4-(4-phenylpiperidin-1-yl)butyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 130431915
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

Frequently Asked Questions

What is the IUPAC name of 7-(bromomethyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-(bromomethyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine (CID 126676447) is 7-(bromomethyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-(bromomethyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-(bromomethyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine is BrCc1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 7-(bromomethyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine?
The InChIKey is HIBJMZXFJJJESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34BrN5/c45-32-33-31-40(47-43(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36)46-42-41(33)48-49-50(42)44(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-31H,32H2,(H,46,47).
What are the key properties of 7-(bromomethyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine?
7-(bromomethyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine has a molecular weight of 712.70 g/mol, XLogP of 9.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 126676447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).