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

C47H38N4OS — CID 130375476

IUPAC4-(3,5-ditrityltriazolo[4,5-b]pyridin-7-yl)sulfanylbutan-2-one
SMILESCC(=O)CCSc1cc(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H38N4OS/c1-35(52)32-33-53-42-34-43(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)49-50-51(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
InChIKeyJRZHMCRDXAEEOS-UHFFFAOYSA-N
MW706.91 g/mol
LogP10.12
Rot. Bonds12

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

4-(3,5-ditrityltriazolo[4,5-b]pyridin-7-yl)sulfanylbutan-2-one (PubChem CID 130375476) has the molecular formula C47H38N4OS and a molecular weight of 706.91 g/mol. Its IUPAC name is 4-(3,5-ditrityltriazolo[4,5-b]pyridin-7-yl)sulfanylbutan-2-one.

Molecular Properties

Compound Name4-(3,5-ditrityltriazolo[4,5-b]pyridin-7-yl)sulfanylbutan-2-one
PubChem CID130375476
Molecular FormulaC47H38N4OS
Molecular Weight706.91 g/mol
Exact Mass706.28
IUPAC Name4-(3,5-ditrityltriazolo[4,5-b]pyridin-7-yl)sulfanylbutan-2-one
SMILESCC(=O)CCSc1cc(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H38N4OS/c1-35(52)32-33-53-42-34-43(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)49-50-51(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
InChIKeyJRZHMCRDXAEEOS-UHFFFAOYSA-N
XLogP10.12
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.91
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3,5-ditrityltriazolo[4,5-b]pyridin-7-yl)sulfanylbutan-2-one?
The IUPAC name of 4-(3,5-ditrityltriazolo[4,5-b]pyridin-7-yl)sulfanylbutan-2-one (CID 130375476) is 4-(3,5-ditrityltriazolo[4,5-b]pyridin-7-yl)sulfanylbutan-2-one.
What is the SMILES notation for 4-(3,5-ditrityltriazolo[4,5-b]pyridin-7-yl)sulfanylbutan-2-one?
The canonical SMILES for 4-(3,5-ditrityltriazolo[4,5-b]pyridin-7-yl)sulfanylbutan-2-one is CC(=O)CCSc1cc(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(3,5-ditrityltriazolo[4,5-b]pyridin-7-yl)sulfanylbutan-2-one?
The InChIKey is JRZHMCRDXAEEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38N4OS/c1-35(52)32-33-53-42-34-43(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)49-50-51(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.
What are the key properties of 4-(3,5-ditrityltriazolo[4,5-b]pyridin-7-yl)sulfanylbutan-2-one?
4-(3,5-ditrityltriazolo[4,5-b]pyridin-7-yl)sulfanylbutan-2-one has a molecular weight of 706.91 g/mol, XLogP of 10.12, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-ditrityltriazolo[4,5-b]pyridin-7-yl)sulfanylbutan-2-one is sourced from PubChem (CID 130375476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).