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

C13H12N4OS2 — CID 1253213

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-thiophen-2-ylethanone
SMILESCc1cc(C)n2nc(SCC(=O)c3cccs3)nc2n1
InChIInChI=1S/C13H12N4OS2/c1-8-6-9(2)17-12(14-8)15-13(16-17)20-7-10(18)11-4-3-5-19-11/h3-6H,7H2,1-2H3
InChIKeyHYRRTPYLMXKPLJ-UHFFFAOYSA-N
MW304.40 g/mol
LogP2.78
Rot. Bonds4

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

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-thiophen-2-ylethanone (PubChem CID 1253213) has the molecular formula C13H12N4OS2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-thiophen-2-ylethanone
PubChem CID1253213
Molecular FormulaC13H12N4OS2
Molecular Weight304.40 g/mol
Exact Mass304.05
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-thiophen-2-ylethanone
SMILESCc1cc(C)n2nc(SCC(=O)c3cccs3)nc2n1
InChIInChI=1S/C13H12N4OS2/c1-8-6-9(2)17-12(14-8)15-13(16-17)20-7-10(18)11-4-3-5-19-11/h3-6H,7H2,1-2H3
InChIKeyHYRRTPYLMXKPLJ-UHFFFAOYSA-N
XLogP2.78
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-thiophen-2-ylethanone (CID 1253213) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-thiophen-2-ylethanone is Cc1cc(C)n2nc(SCC(=O)c3cccs3)nc2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-thiophen-2-ylethanone?
The InChIKey is HYRRTPYLMXKPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS2/c1-8-6-9(2)17-12(14-8)15-13(16-17)20-7-10(18)11-4-3-5-19-11/h3-6H,7H2,1-2H3.
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-thiophen-2-ylethanone?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-thiophen-2-ylethanone has a molecular weight of 304.40 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 1253213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).