4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylbutan-2-one

C47H39N5OS — CID 130375475

IUPAC4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylbutan-2-one
SMILESCC(=O)CCSc1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H39N5OS/c1-35(53)32-33-54-42-34-43(49-46(36-20-8-2-9-21-36,37-22-10-3-11-23-37)38-24-12-4-13-25-38)48-45-44(42)50-51-52(45)47(39-26-14-5-15-27-39,40-28-16-6-17-29-40)41-30-18-7-19-31-41/h2-31,34H,32-33H2,1H3,(H,48,49)
InChIKeyCMYDCYACYKIBDY-UHFFFAOYSA-N
MW721.93 g/mol
LogP10.14
Rot. Bonds13

About 4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylbutan-2-one

4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylbutan-2-one (PubChem CID 130375475) has the molecular formula C47H39N5OS and a molecular weight of 721.93 g/mol. Its IUPAC name is 4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylbutan-2-one.

Molecular Properties

Compound Name4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylbutan-2-one
PubChem CID130375475
Molecular FormulaC47H39N5OS
Molecular Weight721.93 g/mol
Exact Mass721.29
IUPAC Name4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylbutan-2-one
SMILESCC(=O)CCSc1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H39N5OS/c1-35(53)32-33-54-42-34-43(49-46(36-20-8-2-9-21-36,37-22-10-3-11-23-37)38-24-12-4-13-25-38)48-45-44(42)50-51-52(45)47(39-26-14-5-15-27-39,40-28-16-6-17-29-40)41-30-18-7-19-31-41/h2-31,34H,32-33H2,1H3,(H,48,49)
InChIKeyCMYDCYACYKIBDY-UHFFFAOYSA-N
XLogP10.14
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.93
LogP ≤ 510.14
H-Bond Donors ≤ 51
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 4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylbutan-2-one?
The IUPAC name of 4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylbutan-2-one (CID 130375475) is 4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylbutan-2-one.
What is the SMILES notation for 4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylbutan-2-one?
The canonical SMILES for 4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylbutan-2-one is CC(=O)CCSc1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylbutan-2-one?
The InChIKey is CMYDCYACYKIBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39N5OS/c1-35(53)32-33-54-42-34-43(49-46(36-20-8-2-9-21-36,37-22-10-3-11-23-37)38-24-12-4-13-25-38)48-45-44(42)50-51-52(45)47(39-26-14-5-15-27-39,40-28-16-6-17-29-40)41-30-18-7-19-31-41/h2-31,34H,32-33H2,1H3,(H,48,49).
What are the key properties of 4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylbutan-2-one?
4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylbutan-2-one has a molecular weight of 721.93 g/mol, XLogP of 10.14, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylbutan-2-one is sourced from PubChem (CID 130375475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).