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

C14H12ClFN4OS — CID 136637063

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCc1cc(=O)[nH]c2nnc(SCc3c(F)cccc3Cl)n12
InChIInChI=1S/C14H12ClFN4OS/c1-2-8-6-12(21)17-13-18-19-14(20(8)13)22-7-9-10(15)4-3-5-11(9)16/h3-6H,2,7H2,1H3,(H,17,18,21)
InChIKeyMTSIYVKCJLNWQQ-UHFFFAOYSA-N
MW338.80 g/mol
LogP3.06
Rot. Bonds4

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

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 136637063) has the molecular formula C14H12ClFN4OS and a molecular weight of 338.80 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID136637063
Molecular FormulaC14H12ClFN4OS
Molecular Weight338.80 g/mol
Exact Mass338.04
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCc1cc(=O)[nH]c2nnc(SCc3c(F)cccc3Cl)n12
InChIInChI=1S/C14H12ClFN4OS/c1-2-8-6-12(21)17-13-18-19-14(20(8)13)22-7-9-10(15)4-3-5-11(9)16/h3-6H,2,7H2,1H3,(H,17,18,21)
InChIKeyMTSIYVKCJLNWQQ-UHFFFAOYSA-N
XLogP3.06
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 53.06
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-ethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 136637063) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is CCc1cc(=O)[nH]c2nnc(SCc3c(F)cccc3Cl)n12.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is MTSIYVKCJLNWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN4OS/c1-2-8-6-12(21)17-13-18-19-14(20(8)13)22-7-9-10(15)4-3-5-11(9)16/h3-6H,2,7H2,1H3,(H,17,18,21).
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 338.80 g/mol, XLogP of 3.06, 4 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-ethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 136637063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).