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

C13H11ClN4OS — CID 135436974

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1cc(=O)[nH]c2nnc(SCc3ccc(Cl)cc3)n12
InChIInChI=1S/C13H11ClN4OS/c1-8-6-11(19)15-12-16-17-13(18(8)12)20-7-9-2-4-10(14)5-3-9/h2-6H,7H2,1H3,(H,15,16,19)
InChIKeyIFLGTBRTDCETLP-UHFFFAOYSA-N
MW306.78 g/mol
LogP2.67
Rot. Bonds3

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

3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135436974) has the molecular formula C13H11ClN4OS and a molecular weight of 306.78 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135436974
Molecular FormulaC13H11ClN4OS
Molecular Weight306.78 g/mol
Exact Mass306.03
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1cc(=O)[nH]c2nnc(SCc3ccc(Cl)cc3)n12
InChIInChI=1S/C13H11ClN4OS/c1-8-6-11(19)15-12-16-17-13(18(8)12)20-7-9-2-4-10(14)5-3-9/h2-6H,7H2,1H3,(H,15,16,19)
InChIKeyIFLGTBRTDCETLP-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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Related Compounds

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-chloro-6-fluorobenzyl)thio)-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135732089
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-[(4-chlorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135436974) is 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is Cc1cc(=O)[nH]c2nnc(SCc3ccc(Cl)cc3)n12.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is IFLGTBRTDCETLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4OS/c1-8-6-11(19)15-12-16-17-13(18(8)12)20-7-9-2-4-10(14)5-3-9/h2-6H,7H2,1H3,(H,15,16,19).
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-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 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135436974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).