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

C13H11ClN4OS — CID 2743369

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(SCc3ccc(Cl)cc3)nc2n1
InChIInChI=1S/C13H11ClN4OS/c1-8-6-11(19)18-12(15-8)16-13(17-18)20-7-9-2-4-10(14)5-3-9/h2-6H,7H2,1H3,(H,15,16,17)
InChIKeySLZAEQKODIKXMS-UHFFFAOYSA-N
MW306.78 g/mol
LogP2.67
Rot. Bonds3

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

2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 2743369) has the molecular formula C13H11ClN4OS and a molecular weight of 306.78 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID2743369
Molecular FormulaC13H11ClN4OS
Molecular Weight306.78 g/mol
Exact Mass306.03
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(SCc3ccc(Cl)cc3)nc2n1
InChIInChI=1S/C13H11ClN4OS/c1-8-6-11(19)18-12(15-8)16-13(17-18)20-7-9-2-4-10(14)5-3-9/h2-6H,7H2,1H3,(H,15,16,17)
InChIKeySLZAEQKODIKXMS-UHFFFAOYSA-N
XLogP2.67
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.78
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 2743369) is 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2[nH]c(SCc3ccc(Cl)cc3)nc2n1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is SLZAEQKODIKXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4OS/c1-8-6-11(19)18-12(15-8)16-13(17-18)20-7-9-2-4-10(14)5-3-9/h2-6H,7H2,1H3,(H,15,16,17).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 306.78 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 2743369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).