5-methyl-2-methylsulfanyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine

C13H12N4S — CID 1255801

IUPAC5-methyl-2-methylsulfanyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1nc2nc(C)cc(-c3ccccc3)n2n1
InChIInChI=1S/C13H12N4S/c1-9-8-11(10-6-4-3-5-7-10)17-12(14-9)15-13(16-17)18-2/h3-8H,1-2H3
InChIKeyBLMBLSAMZLOVEZ-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.82
Rot. Bonds2

About 5-methyl-2-methylsulfanyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine

5-methyl-2-methylsulfanyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 1255801) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 5-methyl-2-methylsulfanyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-methyl-2-methylsulfanyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID1255801
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name5-methyl-2-methylsulfanyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1nc2nc(C)cc(-c3ccccc3)n2n1
InChIInChI=1S/C13H12N4S/c1-9-8-11(10-6-4-3-5-7-10)17-12(14-9)15-13(16-17)18-2/h3-8H,1-2H3
InChIKeyBLMBLSAMZLOVEZ-UHFFFAOYSA-N
XLogP2.82
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-methylsulfanyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-methyl-2-methylsulfanyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 1255801) is 5-methyl-2-methylsulfanyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-methyl-2-methylsulfanyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-methyl-2-methylsulfanyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine is CSc1nc2nc(C)cc(-c3ccccc3)n2n1.
What is the InChIKey of 5-methyl-2-methylsulfanyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is BLMBLSAMZLOVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-9-8-11(10-6-4-3-5-7-10)17-12(14-9)15-13(16-17)18-2/h3-8H,1-2H3.
What are the key properties of 5-methyl-2-methylsulfanyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
5-methyl-2-methylsulfanyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 256.33 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-methylsulfanyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 1255801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).