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

C15H14N4OS — CID 714427

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylethanone
SMILESCc1cc(C)n2nc(SCC(=O)c3ccccc3)nc2n1
InChIInChI=1S/C15H14N4OS/c1-10-8-11(2)19-14(16-10)17-15(18-19)21-9-13(20)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyCCRYNNMZFOQZTJ-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.72
Rot. Bonds4

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

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylethanone (PubChem CID 714427) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylethanone
PubChem CID714427
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylethanone
SMILESCc1cc(C)n2nc(SCC(=O)c3ccccc3)nc2n1
InChIInChI=1S/C15H14N4OS/c1-10-8-11(2)19-14(16-10)17-15(18-19)21-9-13(20)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyCCRYNNMZFOQZTJ-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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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-phenylethanone?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylethanone (CID 714427) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylethanone is Cc1cc(C)n2nc(SCC(=O)c3ccccc3)nc2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylethanone?
The InChIKey is CCRYNNMZFOQZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-10-8-11(2)19-14(16-10)17-15(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-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylethanone?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-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-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylethanone is sourced from PubChem (CID 714427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).