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

C43H33N5 — CID 130431875

IUPACN,3-ditrityltriazolo[4,5-b]pyridin-5-amine
SMILESc1ccc(C(Nc2ccc3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H33N5/c1-7-19-33(20-8-1)42(34-21-9-2-10-22-34,35-23-11-3-12-24-35)45-40-32-31-39-41(44-40)48(47-46-39)43(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-32H,(H,44,45)
InChIKeyWQGDUMMEANUJQH-UHFFFAOYSA-N
MW619.77 g/mol
LogP9.07
Rot. Bonds9

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

N,3-ditrityltriazolo[4,5-b]pyridin-5-amine (PubChem CID 130431875) has the molecular formula C43H33N5 and a molecular weight of 619.77 g/mol. Its IUPAC name is N,3-ditrityltriazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound NameN,3-ditrityltriazolo[4,5-b]pyridin-5-amine
PubChem CID130431875
Molecular FormulaC43H33N5
Molecular Weight619.77 g/mol
Exact Mass619.27
IUPAC NameN,3-ditrityltriazolo[4,5-b]pyridin-5-amine
SMILESc1ccc(C(Nc2ccc3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H33N5/c1-7-19-33(20-8-1)42(34-21-9-2-10-22-34,35-23-11-3-12-24-35)45-40-32-31-39-41(44-40)48(47-46-39)43(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-32H,(H,44,45)
InChIKeyWQGDUMMEANUJQH-UHFFFAOYSA-N
XLogP9.07
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.77
LogP ≤ 59.07
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 N,3-ditrityltriazolo[4,5-b]pyridin-5-amine?
The IUPAC name of N,3-ditrityltriazolo[4,5-b]pyridin-5-amine (CID 130431875) is N,3-ditrityltriazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for N,3-ditrityltriazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for N,3-ditrityltriazolo[4,5-b]pyridin-5-amine is c1ccc(C(Nc2ccc3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N,3-ditrityltriazolo[4,5-b]pyridin-5-amine?
The InChIKey is WQGDUMMEANUJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33N5/c1-7-19-33(20-8-1)42(34-21-9-2-10-22-34,35-23-11-3-12-24-35)45-40-32-31-39-41(44-40)48(47-46-39)43(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-32H,(H,44,45).
What are the key properties of N,3-ditrityltriazolo[4,5-b]pyridin-5-amine?
N,3-ditrityltriazolo[4,5-b]pyridin-5-amine has a molecular weight of 619.77 g/mol, XLogP of 9.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-ditrityltriazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 130431875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).