5,7-dimethyl-2-tritylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine

C26H22N4S — CID 16761890

IUPAC5,7-dimethyl-2-tritylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(SC(c3ccccc3)(c3ccccc3)c3ccccc3)nc2n1
InChIInChI=1S/C26H22N4S/c1-19-18-20(2)30-24(27-19)28-25(29-30)31-26(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18H,1-2H3
InChIKeyYCAWLZSFWOVMMO-UHFFFAOYSA-N
MW422.56 g/mol
LogP5.83
Rot. Bonds5

About 5,7-dimethyl-2-tritylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine

5,7-dimethyl-2-tritylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 16761890) has the molecular formula C26H22N4S and a molecular weight of 422.56 g/mol. Its IUPAC name is 5,7-dimethyl-2-tritylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5,7-dimethyl-2-tritylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID16761890
Molecular FormulaC26H22N4S
Molecular Weight422.56 g/mol
Exact Mass422.16
IUPAC Name5,7-dimethyl-2-tritylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(SC(c3ccccc3)(c3ccccc3)c3ccccc3)nc2n1
InChIInChI=1S/C26H22N4S/c1-19-18-20(2)30-24(27-19)28-25(29-30)31-26(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18H,1-2H3
InChIKeyYCAWLZSFWOVMMO-UHFFFAOYSA-N
XLogP5.83
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.56
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5,7-dimethyl-2-tritylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5,7-dimethyl-2-tritylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 16761890) is 5,7-dimethyl-2-tritylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5,7-dimethyl-2-tritylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5,7-dimethyl-2-tritylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C)n2nc(SC(c3ccccc3)(c3ccccc3)c3ccccc3)nc2n1.
What is the InChIKey of 5,7-dimethyl-2-tritylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is YCAWLZSFWOVMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4S/c1-19-18-20(2)30-24(27-19)28-25(29-30)31-26(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18H,1-2H3.
What are the key properties of 5,7-dimethyl-2-tritylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
5,7-dimethyl-2-tritylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 422.56 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-tritylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 16761890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).