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

C46H35BrIN5 — CID 138712598

IUPAC7-[(Z)-3-bromo-1-iodoprop-1-enyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
SMILESBrC/C=C(\I)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H35BrIN5/c47-32-31-41(48)40-33-42(50-45(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36)49-44-43(40)51-52-53(44)46(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-31,33H,32H2,(H,49,50)/b41-31-
InChIKeyHXMICWAHCMAQTE-WMKNYXQDSA-N
MW864.63 g/mol
LogP11.24
Rot. Bonds11

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

7-[(Z)-3-bromo-1-iodoprop-1-enyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine (PubChem CID 138712598) has the molecular formula C46H35BrIN5 and a molecular weight of 864.63 g/mol. Its IUPAC name is 7-[(Z)-3-bromo-1-iodoprop-1-enyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[(Z)-3-bromo-1-iodoprop-1-enyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
PubChem CID138712598
Molecular FormulaC46H35BrIN5
Molecular Weight864.63 g/mol
Exact Mass863.11
IUPAC Name7-[(Z)-3-bromo-1-iodoprop-1-enyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
SMILESBrC/C=C(\I)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H35BrIN5/c47-32-31-41(48)40-33-42(50-45(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36)49-44-43(40)51-52-53(44)46(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-31,33H,32H2,(H,49,50)/b41-31-
InChIKeyHXMICWAHCMAQTE-WMKNYXQDSA-N
XLogP11.24
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.63
LogP ≤ 511.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexyl-5,7-di(phenyl)-1H-imidazo[4,5-b]pyridine
CID 16109435
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
7-[(1R)-1-phenyl-4-(4-phenylpiperidin-1-yl)butyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 130431915
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
N-[4-(Propan-2-YL)phenyl]-[1,2,3,4]tetrazolo[1,5-A]quinoxalin-4-amine
CID 22431503
4-N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine
CID 25104832
3-benzyl-N-cyclohexyl-5-phenyl-3H-[1,2,3]triazolo[4,5-b]pyridin-7-amine
CID 44423030

Frequently Asked Questions

What is the IUPAC name of 7-[(Z)-3-bromo-1-iodoprop-1-enyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[(Z)-3-bromo-1-iodoprop-1-enyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine (CID 138712598) is 7-[(Z)-3-bromo-1-iodoprop-1-enyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[(Z)-3-bromo-1-iodoprop-1-enyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[(Z)-3-bromo-1-iodoprop-1-enyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine is BrC/C=C(\I)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 7-[(Z)-3-bromo-1-iodoprop-1-enyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine?
The InChIKey is HXMICWAHCMAQTE-WMKNYXQDSA-N. The full InChI is InChI=1S/C46H35BrIN5/c47-32-31-41(48)40-33-42(50-45(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36)49-44-43(40)51-52-53(44)46(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-31,33H,32H2,(H,49,50)/b41-31-.
What are the key properties of 7-[(Z)-3-bromo-1-iodoprop-1-enyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine?
7-[(Z)-3-bromo-1-iodoprop-1-enyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine has a molecular weight of 864.63 g/mol, XLogP of 11.24, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(Z)-3-bromo-1-iodoprop-1-enyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 138712598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).