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

C13H10ClFN4OS — CID 21039698

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(SCc3c(F)cccc3Cl)nc2n1
InChIInChI=1S/C13H10ClFN4OS/c1-7-5-11(20)19-12(16-7)17-13(18-19)21-6-8-9(14)3-2-4-10(8)15/h2-5H,6H2,1H3,(H,16,17,18)
InChIKeyNBZITUBDODMAOC-UHFFFAOYSA-N
MW324.77 g/mol
LogP2.81
Rot. Bonds3

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

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 21039698) has the molecular formula C13H10ClFN4OS and a molecular weight of 324.77 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID21039698
Molecular FormulaC13H10ClFN4OS
Molecular Weight324.77 g/mol
Exact Mass324.02
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(SCc3c(F)cccc3Cl)nc2n1
InChIInChI=1S/C13H10ClFN4OS/c1-7-5-11(20)19-12(16-7)17-13(18-19)21-6-8-9(14)3-2-4-10(8)15/h2-5H,6H2,1H3,(H,16,17,18)
InChIKeyNBZITUBDODMAOC-UHFFFAOYSA-N
XLogP2.81
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 21039698) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2[nH]c(SCc3c(F)cccc3Cl)nc2n1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is NBZITUBDODMAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN4OS/c1-7-5-11(20)19-12(16-7)17-13(18-19)21-6-8-9(14)3-2-4-10(8)15/h2-5H,6H2,1H3,(H,16,17,18).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 324.77 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 21039698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).