7-benzyl-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine

C50H39N5 — CID 126650043

IUPAC7-benzyl-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
SMILESc1ccc(Cc2cc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc3c2nnn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C50H39N5/c1-8-22-38(23-9-1)36-39-37-46(52-49(40-24-10-2-11-25-40,41-26-12-3-13-27-41)42-28-14-4-15-29-42)51-48-47(39)53-54-55(48)50(43-30-16-5-17-31-43,44-32-18-6-19-33-44)45-34-20-7-21-35-45/h1-35,37H,36H2,(H,51,52)
InChIKeyNPCLTROOBIVQAP-UHFFFAOYSA-N
MW709.90 g/mol
LogP10.66
Rot. Bonds11

About 7-benzyl-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine

7-benzyl-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine (PubChem CID 126650043) has the molecular formula C50H39N5 and a molecular weight of 709.90 g/mol. Its IUPAC name is 7-benzyl-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-benzyl-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
PubChem CID126650043
Molecular FormulaC50H39N5
Molecular Weight709.90 g/mol
Exact Mass709.32
IUPAC Name7-benzyl-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
SMILESc1ccc(Cc2cc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc3c2nnn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C50H39N5/c1-8-22-38(23-9-1)36-39-37-46(52-49(40-24-10-2-11-25-40,41-26-12-3-13-27-41)42-28-14-4-15-29-42)51-48-47(39)53-54-55(48)50(43-30-16-5-17-31-43,44-32-18-6-19-33-44)45-34-20-7-21-35-45/h1-35,37H,36H2,(H,51,52)
InChIKeyNPCLTROOBIVQAP-UHFFFAOYSA-N
XLogP10.66
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.90
LogP ≤ 510.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-cyclohexyl-2,6-diphenyl-9H-purine
CID 11523232
5,7-diphenyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine
CID 16109428
2,6-Diphenyl-8-(1-ethylpropyl)-1-deazapurine
CID 16109429
2-cyclopentyl-5,7-diphenyl-1H-imidazo[4,5-b]pyridine
CID 16109430
2-cyclohexyl-5,7-di(phenyl)-1H-imidazo[4,5-b]pyridine
CID 16109435
2-(2-methylpropyl)-5,7-diphenyl-1H-imidazo[4,5-b]pyridine
CID 44418996
7-[(1R)-1-phenyl-3-{[(1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CID 145371765
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-Diphenyl-8-methyl-1-deazapurine
CID 16109426
2,6-Dphenyl-8-propyl-1-deazapurine
CID 16109427
2,6-diphenyl-8-tButyl-1-deazapurine
CID 16109434
Mpo-IN-4
CID 126650041

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-benzyl-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine (CID 126650043) is 7-benzyl-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-benzyl-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-benzyl-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine is c1ccc(Cc2cc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc3c2nnn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 7-benzyl-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine?
The InChIKey is NPCLTROOBIVQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H39N5/c1-8-22-38(23-9-1)36-39-37-46(52-49(40-24-10-2-11-25-40,41-26-12-3-13-27-41)42-28-14-4-15-29-42)51-48-47(39)53-54-55(48)50(43-30-16-5-17-31-43,44-32-18-6-19-33-44)45-34-20-7-21-35-45/h1-35,37H,36H2,(H,51,52).
What are the key properties of 7-benzyl-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine?
7-benzyl-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine has a molecular weight of 709.90 g/mol, XLogP of 10.66, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 126650043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).