7-[[1-[(3-bromophenyl)methyl]pyrazol-4-yl]methyl]-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine

C54H44BrN7 — CID 126676715

IUPAC7-[[1-[(3-bromophenyl)methyl]pyrazol-4-yl]methyl]-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine
SMILESBrc1cccc(Cn2cc(Cc3cc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)nc4c3NNN4C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c1
InChIInChI=1S/C54H44BrN7/c55-49-33-19-20-40(35-49)38-61-39-41(37-56-61)34-42-36-50(58-53(43-21-7-1-8-22-43,44-23-9-2-10-24-44)45-25-11-3-12-26-45)57-52-51(42)59-60-62(52)54(46-27-13-4-14-28-46,47-29-15-5-16-30-47)48-31-17-6-18-32-48/h1-33,35-37,39,59-60H,34,38H2,(H,57,58)
InChIKeyWPXALNBQJIETTI-UHFFFAOYSA-N
MW870.90 g/mol
LogP11.73
Rot. Bonds13

About 7-[[1-[(3-bromophenyl)methyl]pyrazol-4-yl]methyl]-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine

7-[[1-[(3-bromophenyl)methyl]pyrazol-4-yl]methyl]-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine (PubChem CID 126676715) has the molecular formula C54H44BrN7 and a molecular weight of 870.90 g/mol. Its IUPAC name is 7-[[1-[(3-bromophenyl)methyl]pyrazol-4-yl]methyl]-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[[1-[(3-bromophenyl)methyl]pyrazol-4-yl]methyl]-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine
PubChem CID126676715
Molecular FormulaC54H44BrN7
Molecular Weight870.90 g/mol
Exact Mass869.28
IUPAC Name7-[[1-[(3-bromophenyl)methyl]pyrazol-4-yl]methyl]-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine
SMILESBrc1cccc(Cn2cc(Cc3cc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)nc4c3NNN4C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c1
InChIInChI=1S/C54H44BrN7/c55-49-33-19-20-40(35-49)38-61-39-41(37-56-61)34-42-36-50(58-53(43-21-7-1-8-22-43,44-23-9-2-10-24-44)45-25-11-3-12-26-45)57-52-51(42)59-60-62(52)54(46-27-13-4-14-28-46,47-29-15-5-16-30-47)48-31-17-6-18-32-48/h1-33,35-37,39,59-60H,34,38H2,(H,57,58)
InChIKeyWPXALNBQJIETTI-UHFFFAOYSA-N
XLogP11.73
TPSA70.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.90
LogP ≤ 511.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-[(3-bromophenyl)methyl]pyrazol-4-yl]methyl]-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[[1-[(3-bromophenyl)methyl]pyrazol-4-yl]methyl]-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine (CID 126676715) is 7-[[1-[(3-bromophenyl)methyl]pyrazol-4-yl]methyl]-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[[1-[(3-bromophenyl)methyl]pyrazol-4-yl]methyl]-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[[1-[(3-bromophenyl)methyl]pyrazol-4-yl]methyl]-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine is Brc1cccc(Cn2cc(Cc3cc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)nc4c3NNN4C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c1.
What is the InChIKey of 7-[[1-[(3-bromophenyl)methyl]pyrazol-4-yl]methyl]-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine?
The InChIKey is WPXALNBQJIETTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H44BrN7/c55-49-33-19-20-40(35-49)38-61-39-41(37-56-61)34-42-36-50(58-53(43-21-7-1-8-22-43,44-23-9-2-10-24-44)45-25-11-3-12-26-45)57-52-51(42)59-60-62(52)54(46-27-13-4-14-28-46,47-29-15-5-16-30-47)48-31-17-6-18-32-48/h1-33,35-37,39,59-60H,34,38H2,(H,57,58).
What are the key properties of 7-[[1-[(3-bromophenyl)methyl]pyrazol-4-yl]methyl]-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine?
7-[[1-[(3-bromophenyl)methyl]pyrazol-4-yl]methyl]-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine has a molecular weight of 870.90 g/mol, XLogP of 11.73, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[(3-bromophenyl)methyl]pyrazol-4-yl]methyl]-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 126676715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).