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

C13H14N4S — CID 3974551

IUPAC5-methyl-2-methylsulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1nc2n(n1)C(c1ccccc1)C=C(C)N2
InChIInChI=1S/C13H14N4S/c1-9-8-11(10-6-4-3-5-7-10)17-12(14-9)15-13(16-17)18-2/h3-8,11H,1-2H3,(H,14,15,16)
InChIKeyNPPIUZFIUJMQHB-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.92
Rot. Bonds2

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

5-methyl-2-methylsulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3974551) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 5-methyl-2-methylsulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-methyl-2-methylsulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3974551
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name5-methyl-2-methylsulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1nc2n(n1)C(c1ccccc1)C=C(C)N2
InChIInChI=1S/C13H14N4S/c1-9-8-11(10-6-4-3-5-7-10)17-12(14-9)15-13(16-17)18-2/h3-8,11H,1-2H3,(H,14,15,16)
InChIKeyNPPIUZFIUJMQHB-UHFFFAOYSA-N
XLogP2.92
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-methylsulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-methyl-2-methylsulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3974551) is 5-methyl-2-methylsulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-methyl-2-methylsulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-methyl-2-methylsulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is CSc1nc2n(n1)C(c1ccccc1)C=C(C)N2.
What is the InChIKey of 5-methyl-2-methylsulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is NPPIUZFIUJMQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-9-8-11(10-6-4-3-5-7-10)17-12(14-9)15-13(16-17)18-2/h3-8,11H,1-2H3,(H,14,15,16).
What are the key properties of 5-methyl-2-methylsulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-methyl-2-methylsulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 258.35 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-methylsulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3974551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).