5,7-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine

C15H16N4S — CID 757565

IUPAC5,7-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc(CSc2nc3nc(C)cc(C)n3n2)cc1
InChIInChI=1S/C15H16N4S/c1-10-4-6-13(7-5-10)9-20-15-17-14-16-11(2)8-12(3)19(14)18-15/h4-8H,9H2,1-3H3
InChIKeyZBMHQUITZIDGQA-UHFFFAOYSA-N
MW284.39 g/mol
LogP3.34
Rot. Bonds3

About 5,7-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine

5,7-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 757565) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is 5,7-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5,7-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID757565
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name5,7-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc(CSc2nc3nc(C)cc(C)n3n2)cc1
InChIInChI=1S/C15H16N4S/c1-10-4-6-13(7-5-10)9-20-15-17-14-16-11(2)8-12(3)19(14)18-15/h4-8H,9H2,1-3H3
InChIKeyZBMHQUITZIDGQA-UHFFFAOYSA-N
XLogP3.34
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5,7-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 757565) is 5,7-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5,7-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5,7-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccc(CSc2nc3nc(C)cc(C)n3n2)cc1.
What is the InChIKey of 5,7-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is ZBMHQUITZIDGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S/c1-10-4-6-13(7-5-10)9-20-15-17-14-16-11(2)8-12(3)19(14)18-15/h4-8H,9H2,1-3H3.
What are the key properties of 5,7-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
5,7-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 284.39 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 757565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).