2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1-phenylethanone

C15H14N4OS — CID 5309837

IUPAC2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1-phenylethanone
SMILESCc1cc(SCC(=O)c2ccccc2)n2nc(C)nc2n1
InChIInChI=1S/C15H14N4OS/c1-10-8-14(19-15(16-10)17-11(2)18-19)21-9-13(20)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeySPGYFZIJBSMMEN-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.72
Rot. Bonds4

About 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1-phenylethanone

2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1-phenylethanone (PubChem CID 5309837) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1-phenylethanone
PubChem CID5309837
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1-phenylethanone
SMILESCc1cc(SCC(=O)c2ccccc2)n2nc(C)nc2n1
InChIInChI=1S/C15H14N4OS/c1-10-8-14(19-15(16-10)17-11(2)18-19)21-9-13(20)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeySPGYFZIJBSMMEN-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-[5-Methyl-2-(methylthio)imidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455579
2-[(5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]-1-(2-thienyl)ethanone
CID 1253213
N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide
CID 2094380
4-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylbutan-1-one
CID 2457762
4-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 2473957
2-[(5-Tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1-(thiophen-2-yl)ethanone
CID 4418966
2-((2,5-Dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)thio)-1-(thiophen-2-yl)ethanone
CID 4601686
7-(5-Methyl-2-methylsulfanylimidazo[1,5-b]pyridazin-7-yl)-1-phenylheptan-1-one;hydrochloride
CID 49860773
1-[(5-Phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]acetone
CID 2815970
2-[(5-Methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1-phenylethanone
CID 3783132
1-[(2,5-Dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propan-2-one
CID 4397727
2,5-Dimethyl-7-[(4-vinylbenzyl)thio][1,2,4]triazolo[1,5-a]pyrimidine
CID 16193534

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1-phenylethanone (CID 5309837) is 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1-phenylethanone is Cc1cc(SCC(=O)c2ccccc2)n2nc(C)nc2n1.
What is the InChIKey of 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1-phenylethanone?
The InChIKey is SPGYFZIJBSMMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-10-8-14(19-15(16-10)17-11(2)18-19)21-9-13(20)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3.
What are the key properties of 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1-phenylethanone?
2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1-phenylethanone has a molecular weight of 298.37 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1-phenylethanone is sourced from PubChem (CID 5309837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).