2-[(2-chlorophenyl)methylsulfanyl]-6-(2-hydroxyethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C15H15ClN4O2S — CID 17121129

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-6-(2-hydroxyethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(SCc3ccccc3Cl)[nH]n2c(=O)c1CCO
InChIInChI=1S/C15H15ClN4O2S/c1-9-11(6-7-21)13(22)20-14(17-9)18-15(19-20)23-8-10-4-2-3-5-12(10)16/h2-5,21H,6-8H2,1H3,(H,17,18,19)
InChIKeyXGBOBJHERVMAKH-UHFFFAOYSA-N
MW350.83 g/mol
LogP2.21
Rot. Bonds5

About 2-[(2-chlorophenyl)methylsulfanyl]-6-(2-hydroxyethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-[(2-chlorophenyl)methylsulfanyl]-6-(2-hydroxyethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 17121129) has the molecular formula C15H15ClN4O2S and a molecular weight of 350.83 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-6-(2-hydroxyethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-6-(2-hydroxyethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID17121129
Molecular FormulaC15H15ClN4O2S
Molecular Weight350.83 g/mol
Exact Mass350.06
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-6-(2-hydroxyethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(SCc3ccccc3Cl)[nH]n2c(=O)c1CCO
InChIInChI=1S/C15H15ClN4O2S/c1-9-11(6-7-21)13(22)20-14(17-9)18-15(19-20)23-8-10-4-2-3-5-12(10)16/h2-5,21H,6-8H2,1H3,(H,17,18,19)
InChIKeyXGBOBJHERVMAKH-UHFFFAOYSA-N
XLogP2.21
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-6-(2-hydroxyethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-6-(2-hydroxyethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 17121129) is 2-[(2-chlorophenyl)methylsulfanyl]-6-(2-hydroxyethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-6-(2-hydroxyethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-6-(2-hydroxyethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(SCc3ccccc3Cl)[nH]n2c(=O)c1CCO.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-6-(2-hydroxyethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XGBOBJHERVMAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O2S/c1-9-11(6-7-21)13(22)20-14(17-9)18-15(19-20)23-8-10-4-2-3-5-12(10)16/h2-5,21H,6-8H2,1H3,(H,17,18,19).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-6-(2-hydroxyethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-[(2-chlorophenyl)methylsulfanyl]-6-(2-hydroxyethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 350.83 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-6-(2-hydroxyethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 17121129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).