7-bromo-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine

C43H34BrN5 — CID 126679419

IUPAC7-bromo-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine
SMILESBrc1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1NNN2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H34BrN5/c44-38-31-39(46-42(32-19-7-1-8-20-32,33-21-9-2-10-22-33)34-23-11-3-12-24-34)45-41-40(38)47-48-49(41)43(35-25-13-4-14-26-35,36-27-15-5-16-28-36)37-29-17-6-18-30-37/h1-31,47-48H,(H,45,46)
InChIKeyPFWNDMZLYMWCFL-UHFFFAOYSA-N
MW700.68 g/mol
LogP9.89
Rot. Bonds9

About 7-bromo-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine

7-bromo-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine (PubChem CID 126679419) has the molecular formula C43H34BrN5 and a molecular weight of 700.68 g/mol. Its IUPAC name is 7-bromo-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-bromo-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine
PubChem CID126679419
Molecular FormulaC43H34BrN5
Molecular Weight700.68 g/mol
Exact Mass699.20
IUPAC Name7-bromo-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine
SMILESBrc1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1NNN2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H34BrN5/c44-38-31-39(46-42(32-19-7-1-8-20-32,33-21-9-2-10-22-33)34-23-11-3-12-24-34)45-41-40(38)47-48-49(41)43(35-25-13-4-14-26-35,36-27-15-5-16-28-36)37-29-17-6-18-30-37/h1-31,47-48H,(H,45,46)
InChIKeyPFWNDMZLYMWCFL-UHFFFAOYSA-N
XLogP9.89
TPSA52.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.68
LogP ≤ 59.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-bromo-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine with MolForge

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Related Compounds

7-[(Z)-3-bromo-1-iodoprop-1-enyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
CID 138712598
7-[2-(2-fluorophenyl)-1-phenylethyl]-2,3-dihydro-1H-triazolo[4,5-b]pyridin-5-amine
CID 130450741
7-bromo-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
CID 126649683
7-Bromo-3,6-ditrityltriazolo[4,5-b]pyridin-5-amine
CID 126649778
7-benzyl-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
CID 126650043
6-[amino(trityl)amino]-4-(bromomethyl)-2-N-tritylpyridine-2,5-diamine
CID 126676444
7-(bromomethyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
CID 126676447
7-[[1-[(3-bromophenyl)methyl]pyrazol-4-yl]methyl]-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine
CID 126676715
4-benzyl-2-N,6-N-ditritylpyridine-2,3,6-triamine
CID 126677718
7-[(4-phenylphenyl)methyl]-2,3-dihydro-1H-triazolo[4,5-b]pyridin-5-amine
CID 126677807
7-[(3-benzylphenyl)methyl]-2,3-dihydro-1H-triazolo[4,5-b]pyridin-5-amine
CID 126679197
4-bromo-2-N,6-N-ditritylpyridine-2,3,6-triamine
CID 126679420

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-bromo-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine (CID 126679419) is 7-bromo-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-bromo-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-bromo-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine is Brc1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1NNN2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 7-bromo-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine?
The InChIKey is PFWNDMZLYMWCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34BrN5/c44-38-31-39(46-42(32-19-7-1-8-20-32,33-21-9-2-10-22-33)34-23-11-3-12-24-34)45-41-40(38)47-48-49(41)43(35-25-13-4-14-26-35,36-27-15-5-16-28-36)37-29-17-6-18-30-37/h1-31,47-48H,(H,45,46).
What are the key properties of 7-bromo-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine?
7-bromo-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine has a molecular weight of 700.68 g/mol, XLogP of 9.89, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 126679419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).