3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C13H10ClFN4OS — CID 135436975

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1cc(=O)[nH]c2nnc(SCc3c(F)cccc3Cl)n12
InChIInChI=1S/C13H10ClFN4OS/c1-7-5-11(20)16-12-17-18-13(19(7)12)21-6-8-9(14)3-2-4-10(8)15/h2-5H,6H2,1H3,(H,16,17,20)
InChIKeyLRBIQDMYGFZJCD-UHFFFAOYSA-N
MW324.77 g/mol
LogP2.81
Rot. Bonds3

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135436975) has the molecular formula C13H10ClFN4OS and a molecular weight of 324.77 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135436975
Molecular FormulaC13H10ClFN4OS
Molecular Weight324.77 g/mol
Exact Mass324.02
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1cc(=O)[nH]c2nnc(SCc3c(F)cccc3Cl)n12
InChIInChI=1S/C13H10ClFN4OS/c1-7-5-11(20)16-12-17-18-13(19(7)12)21-6-8-9(14)3-2-4-10(8)15/h2-5H,6H2,1H3,(H,16,17,20)
InChIKeyLRBIQDMYGFZJCD-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 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135436975) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is Cc1cc(=O)[nH]c2nnc(SCc3c(F)cccc3Cl)n12.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is LRBIQDMYGFZJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN4OS/c1-7-5-11(20)16-12-17-18-13(19(7)12)21-6-8-9(14)3-2-4-10(8)15/h2-5H,6H2,1H3,(H,16,17,20).
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-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 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135436975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).