7-(3-bromo-1-phenylpropyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine

C52H42BrN5 — CID 130431844

IUPAC7-(3-bromo-1-phenylpropyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
SMILESBrCCC(c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H42BrN5/c53-37-36-46(39-22-8-1-9-23-39)47-38-48(55-51(40-24-10-2-11-25-40,41-26-12-3-13-27-41)42-28-14-4-15-29-42)54-50-49(47)56-57-58(50)52(43-30-16-5-17-31-43,44-32-18-6-19-33-44)45-34-20-7-21-35-45/h1-35,38,46H,36-37H2,(H,54,55)
InChIKeyGKIAXMAQVOFRGX-UHFFFAOYSA-N
MW816.85 g/mol
LogP11.99
Rot. Bonds13

About 7-(3-bromo-1-phenylpropyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine

7-(3-bromo-1-phenylpropyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine (PubChem CID 130431844) has the molecular formula C52H42BrN5 and a molecular weight of 816.85 g/mol. Its IUPAC name is 7-(3-bromo-1-phenylpropyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-(3-bromo-1-phenylpropyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
PubChem CID130431844
Molecular FormulaC52H42BrN5
Molecular Weight816.85 g/mol
Exact Mass815.26
IUPAC Name7-(3-bromo-1-phenylpropyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
SMILESBrCCC(c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H42BrN5/c53-37-36-46(39-22-8-1-9-23-39)47-38-48(55-51(40-24-10-2-11-25-40,41-26-12-3-13-27-41)42-28-14-4-15-29-42)54-50-49(47)56-57-58(50)52(43-30-16-5-17-31-43,44-32-18-6-19-33-44)45-34-20-7-21-35-45/h1-35,38,46H,36-37H2,(H,54,55)
InChIKeyGKIAXMAQVOFRGX-UHFFFAOYSA-N
XLogP11.99
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.85
LogP ≤ 511.99
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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Frequently Asked Questions

What is the IUPAC name of 7-(3-bromo-1-phenylpropyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-(3-bromo-1-phenylpropyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine (CID 130431844) is 7-(3-bromo-1-phenylpropyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-(3-bromo-1-phenylpropyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-(3-bromo-1-phenylpropyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine is BrCCC(c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 7-(3-bromo-1-phenylpropyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine?
The InChIKey is GKIAXMAQVOFRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42BrN5/c53-37-36-46(39-22-8-1-9-23-39)47-38-48(55-51(40-24-10-2-11-25-40,41-26-12-3-13-27-41)42-28-14-4-15-29-42)54-50-49(47)56-57-58(50)52(43-30-16-5-17-31-43,44-32-18-6-19-33-44)45-34-20-7-21-35-45/h1-35,38,46H,36-37H2,(H,54,55).
What are the key properties of 7-(3-bromo-1-phenylpropyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine?
7-(3-bromo-1-phenylpropyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine has a molecular weight of 816.85 g/mol, XLogP of 11.99, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromo-1-phenylpropyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 130431844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).