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

C15H14ClFN4OS — CID 135732089

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCCc1cc(=O)[nH]c2nnc(SCc3c(F)cccc3Cl)n12
InChIInChI=1S/C15H14ClFN4OS/c1-2-4-9-7-13(22)18-14-19-20-15(21(9)14)23-8-10-11(16)5-3-6-12(10)17/h3,5-7H,2,4,8H2,1H3,(H,18,19,22)
InChIKeyXVCBLWOJYXTSHK-UHFFFAOYSA-N
MW352.82 g/mol
LogP3.45
Rot. Bonds5

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

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135732089) has the molecular formula C15H14ClFN4OS and a molecular weight of 352.82 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135732089
Molecular FormulaC15H14ClFN4OS
Molecular Weight352.82 g/mol
Exact Mass352.06
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCCc1cc(=O)[nH]c2nnc(SCc3c(F)cccc3Cl)n12
InChIInChI=1S/C15H14ClFN4OS/c1-2-4-9-7-13(22)18-14-19-20-15(21(9)14)23-8-10-11(16)5-3-6-12(10)17/h3,5-7H,2,4,8H2,1H3,(H,18,19,22)
InChIKeyXVCBLWOJYXTSHK-UHFFFAOYSA-N
XLogP3.45
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[(4-chlorobenzyl)thio]-5-methyl[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436974
5-methyl-3-((4-(trifluoromethyl)benzyl)thio)-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436966
3-((3-fluorobenzyl)thio)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436960
3-((4-fluorobenzyl)thio)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436961
5-methyl-3-((2-methylbenzyl)thio)-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436962
3-[(4-chlorobenzyl)thio]-5-phenyl[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436997
3-[(2-chlorobenzyl)thio]-5-phenyl[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436999
5-methyl-3-((4-methylbenzyl)thio)-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436964
3-((2-fluorobenzyl)thio)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436967
3-{[(2-Chloro-6-fluorophenyl)methyl]sulfanyl}-5-methyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-7-one
CID 135436975
3-((4-fluorobenzyl)thio)-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135732086
3-((2-fluorobenzyl)thio)-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135732094

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135732089) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is CCCc1cc(=O)[nH]c2nnc(SCc3c(F)cccc3Cl)n12.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is XVCBLWOJYXTSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN4OS/c1-2-4-9-7-13(22)18-14-19-20-15(21(9)14)23-8-10-11(16)5-3-6-12(10)17/h3,5-7H,2,4,8H2,1H3,(H,18,19,22).
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 352.82 g/mol, XLogP of 3.45, 5 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-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135732089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).