2-benzylsulfanyl-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

C13H12N4S — CID 14155088

IUPAC2-benzylsulfanyl-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cnc2nc(SCc3ccccc3)nn2c1
InChIInChI=1S/C13H12N4S/c1-10-7-14-12-15-13(16-17(12)8-10)18-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyRRVKIZDGFZWUBA-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.73
Rot. Bonds3

About 2-benzylsulfanyl-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

2-benzylsulfanyl-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 14155088) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-benzylsulfanyl-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID14155088
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name2-benzylsulfanyl-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cnc2nc(SCc3ccccc3)nn2c1
InChIInChI=1S/C13H12N4S/c1-10-7-14-12-15-13(16-17(12)8-10)18-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyRRVKIZDGFZWUBA-UHFFFAOYSA-N
XLogP2.73
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-benzylsulfanyl-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 14155088) is 2-benzylsulfanyl-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-benzylsulfanyl-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-benzylsulfanyl-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cnc2nc(SCc3ccccc3)nn2c1.
What is the InChIKey of 2-benzylsulfanyl-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is RRVKIZDGFZWUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-10-7-14-12-15-13(16-17(12)8-10)18-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3.
What are the key properties of 2-benzylsulfanyl-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-benzylsulfanyl-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 256.33 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 14155088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).