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

C43H33N5 — CID 126650455

IUPAC5,6-ditrityltriazolo[4,5-b]pyridin-3-amine
SMILESNn1nnc2cc(C(c3ccccc3)(c3ccccc3)c3ccccc3)c(C(c3ccccc3)(c3ccccc3)c3ccccc3)nc21
InChIInChI=1S/C43H33N5/c44-48-41-39(46-47-48)31-38(42(32-19-7-1-8-20-32,33-21-9-2-10-22-33)34-23-11-3-12-24-34)40(45-41)43(35-25-13-4-14-26-35,36-27-15-5-16-28-36)37-29-17-6-18-30-37/h1-31H,44H2
InChIKeyJKQDETYWYULDKL-UHFFFAOYSA-N
MW619.77 g/mol
LogP8.31
Rot. Bonds8

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

5,6-ditrityltriazolo[4,5-b]pyridin-3-amine (PubChem CID 126650455) has the molecular formula C43H33N5 and a molecular weight of 619.77 g/mol. Its IUPAC name is 5,6-ditrityltriazolo[4,5-b]pyridin-3-amine.

Molecular Properties

Compound Name5,6-ditrityltriazolo[4,5-b]pyridin-3-amine
PubChem CID126650455
Molecular FormulaC43H33N5
Molecular Weight619.77 g/mol
Exact Mass619.27
IUPAC Name5,6-ditrityltriazolo[4,5-b]pyridin-3-amine
SMILESNn1nnc2cc(C(c3ccccc3)(c3ccccc3)c3ccccc3)c(C(c3ccccc3)(c3ccccc3)c3ccccc3)nc21
InChIInChI=1S/C43H33N5/c44-48-41-39(46-47-48)31-38(42(32-19-7-1-8-20-32,33-21-9-2-10-22-33)34-23-11-3-12-24-34)40(45-41)43(35-25-13-4-14-26-35,36-27-15-5-16-28-36)37-29-17-6-18-30-37/h1-31H,44H2
InChIKeyJKQDETYWYULDKL-UHFFFAOYSA-N
XLogP8.31
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.77
LogP ≤ 58.31
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

L-158809
CID 183134
2-cyclohexyl-5,7-di(phenyl)-1H-imidazo[4,5-b]pyridine
CID 16109435
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-tButyl-1-deazapurine
CID 16109434
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-butyl-5,7-dimethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 15076145
5,7-dimethyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 15076146
2-ethyl-5,7-dimethyl-3-[[4-[(Z)-1-phenyl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 10550859
2-ethyl-5,7-dimethyl-3-[[4-[1-phenyl-2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 10670628

Frequently Asked Questions

What is the IUPAC name of 5,6-ditrityltriazolo[4,5-b]pyridin-3-amine?
The IUPAC name of 5,6-ditrityltriazolo[4,5-b]pyridin-3-amine (CID 126650455) is 5,6-ditrityltriazolo[4,5-b]pyridin-3-amine.
What is the SMILES notation for 5,6-ditrityltriazolo[4,5-b]pyridin-3-amine?
The canonical SMILES for 5,6-ditrityltriazolo[4,5-b]pyridin-3-amine is Nn1nnc2cc(C(c3ccccc3)(c3ccccc3)c3ccccc3)c(C(c3ccccc3)(c3ccccc3)c3ccccc3)nc21.
What is the InChIKey of 5,6-ditrityltriazolo[4,5-b]pyridin-3-amine?
The InChIKey is JKQDETYWYULDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33N5/c44-48-41-39(46-47-48)31-38(42(32-19-7-1-8-20-32,33-21-9-2-10-22-33)34-23-11-3-12-24-34)40(45-41)43(35-25-13-4-14-26-35,36-27-15-5-16-28-36)37-29-17-6-18-30-37/h1-31H,44H2.
What are the key properties of 5,6-ditrityltriazolo[4,5-b]pyridin-3-amine?
5,6-ditrityltriazolo[4,5-b]pyridin-3-amine has a molecular weight of 619.77 g/mol, XLogP of 8.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditrityltriazolo[4,5-b]pyridin-3-amine is sourced from PubChem (CID 126650455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).