4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C14H11ClF3N5OS — CID 118594569

IUPAC4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCSc1nc2n(Cc3ncc(C(F)(F)F)cc3Cl)c(C)cc(=O)n2n1
InChIInChI=1S/C14H11ClF3N5OS/c1-7-3-11(24)23-13(20-12(21-23)25-2)22(7)6-10-9(15)4-8(5-19-10)14(16,17)18/h3-5H,6H2,1-2H3
InChIKeyOOUYWGBPTMARNQ-UHFFFAOYSA-N
MW389.79 g/mol
LogP3.04
Rot. Bonds3

About 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 118594569) has the molecular formula C14H11ClF3N5OS and a molecular weight of 389.79 g/mol. Its IUPAC name is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID118594569
Molecular FormulaC14H11ClF3N5OS
Molecular Weight389.79 g/mol
Exact Mass389.03
IUPAC Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCSc1nc2n(Cc3ncc(C(F)(F)F)cc3Cl)c(C)cc(=O)n2n1
InChIInChI=1S/C14H11ClF3N5OS/c1-7-3-11(24)23-13(20-12(21-23)25-2)22(7)6-10-9(15)4-8(5-19-10)14(16,17)18/h3-5H,6H2,1-2H3
InChIKeyOOUYWGBPTMARNQ-UHFFFAOYSA-N
XLogP3.04
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.79
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 118594569) is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CSc1nc2n(Cc3ncc(C(F)(F)F)cc3Cl)c(C)cc(=O)n2n1.
What is the InChIKey of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is OOUYWGBPTMARNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N5OS/c1-7-3-11(24)23-13(20-12(21-23)25-2)22(7)6-10-9(15)4-8(5-19-10)14(16,17)18/h3-5H,6H2,1-2H3.
What are the key properties of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 389.79 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118594569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).