2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C13H12N4S — CID 134010697

IUPAC2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESc1ccc(CCSc2nc3ncccn3n2)cc1
InChIInChI=1S/C13H12N4S/c1-2-5-11(6-3-1)7-10-18-13-15-12-14-8-4-9-17(12)16-13/h1-6,8-9H,7,10H2
InChIKeyYWEUETYPLGLNBF-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.46
Rot. Bonds4

About 2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine

2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 134010697) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID134010697
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESc1ccc(CCSc2nc3ncccn3n2)cc1
InChIInChI=1S/C13H12N4S/c1-2-5-11(6-3-1)7-10-18-13-15-12-14-8-4-9-17(12)16-13/h1-6,8-9H,7,10H2
InChIKeyYWEUETYPLGLNBF-UHFFFAOYSA-N
XLogP2.46
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 134010697) is 2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine is c1ccc(CCSc2nc3ncccn3n2)cc1.
What is the InChIKey of 2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is YWEUETYPLGLNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-2-5-11(6-3-1)7-10-18-13-15-12-14-8-4-9-17(12)16-13/h1-6,8-9H,7,10H2.
What are the key properties of 2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 256.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 134010697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).