5,7-dimethyl-2-methylsulfanyl-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine

C16H15F3N4S — CID 3294187

IUPAC5,7-dimethyl-2-methylsulfanyl-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1nc2nc(C)c(Cc3cccc(C(F)(F)F)c3)c(C)n2n1
InChIInChI=1S/C16H15F3N4S/c1-9-13(8-11-5-4-6-12(7-11)16(17,18)19)10(2)23-14(20-9)21-15(22-23)24-3/h4-7H,8H2,1-3H3
InChIKeyBKQAQAVMAYOMJS-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.07
Rot. Bonds3

About 5,7-dimethyl-2-methylsulfanyl-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine

5,7-dimethyl-2-methylsulfanyl-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3294187) has the molecular formula C16H15F3N4S and a molecular weight of 352.39 g/mol. Its IUPAC name is 5,7-dimethyl-2-methylsulfanyl-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5,7-dimethyl-2-methylsulfanyl-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3294187
Molecular FormulaC16H15F3N4S
Molecular Weight352.39 g/mol
Exact Mass352.10
IUPAC Name5,7-dimethyl-2-methylsulfanyl-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1nc2nc(C)c(Cc3cccc(C(F)(F)F)c3)c(C)n2n1
InChIInChI=1S/C16H15F3N4S/c1-9-13(8-11-5-4-6-12(7-11)16(17,18)19)10(2)23-14(20-9)21-15(22-23)24-3/h4-7H,8H2,1-3H3
InChIKeyBKQAQAVMAYOMJS-UHFFFAOYSA-N
XLogP4.07
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-methylsulfanyl-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5,7-dimethyl-2-methylsulfanyl-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3294187) is 5,7-dimethyl-2-methylsulfanyl-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5,7-dimethyl-2-methylsulfanyl-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5,7-dimethyl-2-methylsulfanyl-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine is CSc1nc2nc(C)c(Cc3cccc(C(F)(F)F)c3)c(C)n2n1.
What is the InChIKey of 5,7-dimethyl-2-methylsulfanyl-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is BKQAQAVMAYOMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4S/c1-9-13(8-11-5-4-6-12(7-11)16(17,18)19)10(2)23-14(20-9)21-15(22-23)24-3/h4-7H,8H2,1-3H3.
What are the key properties of 5,7-dimethyl-2-methylsulfanyl-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
5,7-dimethyl-2-methylsulfanyl-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 352.39 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-methylsulfanyl-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3294187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).