1-(2-benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone

C15H14N4OS — CID 3162818

IUPAC1-(2-benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
SMILESCC(=O)c1cnc2nc(SCc3ccccc3)nn2c1C
InChIInChI=1S/C15H14N4OS/c1-10-13(11(2)20)8-16-14-17-15(18-19(10)14)21-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyZUVWWXDPWJCBNW-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.93
Rot. Bonds4

About 1-(2-benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone

1-(2-benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone (PubChem CID 3162818) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-(2-benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone.

Molecular Properties

Compound Name1-(2-benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
PubChem CID3162818
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name1-(2-benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
SMILESCC(=O)c1cnc2nc(SCc3ccccc3)nn2c1C
InChIInChI=1S/C15H14N4OS/c1-10-13(11(2)20)8-16-14-17-15(18-19(10)14)21-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyZUVWWXDPWJCBNW-UHFFFAOYSA-N
XLogP2.93
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone?
The IUPAC name of 1-(2-benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone (CID 3162818) is 1-(2-benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone.
What is the SMILES notation for 1-(2-benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone?
The canonical SMILES for 1-(2-benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone is CC(=O)c1cnc2nc(SCc3ccccc3)nn2c1C.
What is the InChIKey of 1-(2-benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone?
The InChIKey is ZUVWWXDPWJCBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-10-13(11(2)20)8-16-14-17-15(18-19(10)14)21-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3.
What are the key properties of 1-(2-benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone?
1-(2-benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone has a molecular weight of 298.37 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone is sourced from PubChem (CID 3162818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).