N-benzyl-2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetamide

C58H46N6OS — CID 118949226

IUPACN-benzyl-2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetamide
SMILESO=C(NCc1ccccc1)C(Sc1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C58H46N6OS/c65-56(59-42-43-25-9-1-10-26-43)54(44-27-11-2-12-28-44)66-51-41-52(61-57(45-29-13-3-14-30-45,46-31-15-4-16-32-46)47-33-17-5-18-34-47)60-55-53(51)62-63-64(55)58(48-35-19-6-20-36-48,49-37-21-7-22-38-49)50-39-23-8-24-40-50/h1-41,54H,42H2,(H,59,65)(H,60,61)
InChIKeyNXXVBRIHSNDQHD-UHFFFAOYSA-N
MW875.11 g/mol
LogP12.22
Rot. Bonds15

About N-benzyl-2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetamide

N-benzyl-2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetamide (PubChem CID 118949226) has the molecular formula C58H46N6OS and a molecular weight of 875.11 g/mol. Its IUPAC name is N-benzyl-2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetamide
PubChem CID118949226
Molecular FormulaC58H46N6OS
Molecular Weight875.11 g/mol
Exact Mass874.35
IUPAC NameN-benzyl-2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetamide
SMILESO=C(NCc1ccccc1)C(Sc1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C58H46N6OS/c65-56(59-42-43-25-9-1-10-26-43)54(44-27-11-2-12-28-44)66-51-41-52(61-57(45-29-13-3-14-30-45,46-31-15-4-16-32-46)47-33-17-5-18-34-47)60-55-53(51)62-63-64(55)58(48-35-19-6-20-36-48,49-37-21-7-22-38-49)50-39-23-8-24-40-50/h1-41,54H,42H2,(H,59,65)(H,60,61)
InChIKeyNXXVBRIHSNDQHD-UHFFFAOYSA-N
XLogP12.22
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.11
LogP ≤ 512.22
H-Bond Donors ≤ 52
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 N-benzyl-2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetamide?
The IUPAC name of N-benzyl-2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetamide (CID 118949226) is N-benzyl-2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetamide.
What is the SMILES notation for N-benzyl-2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetamide?
The canonical SMILES for N-benzyl-2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetamide is O=C(NCc1ccccc1)C(Sc1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzyl-2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetamide?
The InChIKey is NXXVBRIHSNDQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46N6OS/c65-56(59-42-43-25-9-1-10-26-43)54(44-27-11-2-12-28-44)66-51-41-52(61-57(45-29-13-3-14-30-45,46-31-15-4-16-32-46)47-33-17-5-18-34-47)60-55-53(51)62-63-64(55)58(48-35-19-6-20-36-48,49-37-21-7-22-38-49)50-39-23-8-24-40-50/h1-41,54H,42H2,(H,59,65)(H,60,61).
What are the key properties of N-benzyl-2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetamide?
N-benzyl-2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetamide has a molecular weight of 875.11 g/mol, XLogP of 12.22, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-phenyl-2-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylacetamide is sourced from PubChem (CID 118949226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).