6,7-ditrityl-2H-triazolo[4,5-b]pyridin-5-amine

C43H33N5 — CID 126649423

IUPAC6,7-ditrityl-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1nc2n[nH]nc2c(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H33N5/c44-40-38(43(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36)37(39-41(45-40)47-48-46-39)42(31-19-7-1-8-20-31,32-21-9-2-10-22-32)33-23-11-3-12-24-33/h1-30H,(H3,44,45,46,47,48)
InChIKeyXSXXHTPRTJOGIY-UHFFFAOYSA-N
MW619.77 g/mol
LogP8.70
Rot. Bonds8

About 6,7-ditrityl-2H-triazolo[4,5-b]pyridin-5-amine

6,7-ditrityl-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 126649423) has the molecular formula C43H33N5 and a molecular weight of 619.77 g/mol. Its IUPAC name is 6,7-ditrityl-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name6,7-ditrityl-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID126649423
Molecular FormulaC43H33N5
Molecular Weight619.77 g/mol
Exact Mass619.27
IUPAC Name6,7-ditrityl-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1nc2n[nH]nc2c(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H33N5/c44-40-38(43(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36)37(39-41(45-40)47-48-46-39)42(31-19-7-1-8-20-31,32-21-9-2-10-22-32)33-23-11-3-12-24-33/h1-30H,(H3,44,45,46,47,48)
InChIKeyXSXXHTPRTJOGIY-UHFFFAOYSA-N
XLogP8.70
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.77
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
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
3-phenyl-N-(2-phenylethyl)triazolo[4,5-b]pyridin-5-amine
CID 57396964
US10214527, Example 17
CID 126650314
US10214527, Example 23
CID 126679246
US10214527, Example 6
CID 126680076
7-[(1R)-1-phenyl-4-(4-phenylpiperidin-1-yl)butyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 130431915
US10214527, Example 26
CID 135341285
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-phenyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 162650581

Frequently Asked Questions

What is the IUPAC name of 6,7-ditrityl-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 6,7-ditrityl-2H-triazolo[4,5-b]pyridin-5-amine (CID 126649423) is 6,7-ditrityl-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 6,7-ditrityl-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 6,7-ditrityl-2H-triazolo[4,5-b]pyridin-5-amine is Nc1nc2n[nH]nc2c(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6,7-ditrityl-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is XSXXHTPRTJOGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33N5/c44-40-38(43(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36)37(39-41(45-40)47-48-46-39)42(31-19-7-1-8-20-31,32-21-9-2-10-22-32)33-23-11-3-12-24-33/h1-30H,(H3,44,45,46,47,48).
What are the key properties of 6,7-ditrityl-2H-triazolo[4,5-b]pyridin-5-amine?
6,7-ditrityl-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 619.77 g/mol, XLogP of 8.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-ditrityl-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 126649423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).