5-methyl-2-methylsulfanyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C14H12F3N5S — CID 51347694

IUPAC5-methyl-2-methylsulfanyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCSc1nc2nc(C)cc(Nc3ccc(C(F)(F)F)cc3)n2n1
InChIInChI=1S/C14H12F3N5S/c1-8-7-11(22-12(18-8)20-13(21-22)23-2)19-10-5-3-9(4-6-10)14(15,16)17/h3-7,19H,1-2H3
InChIKeyKLMAQENUZGRGRE-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.92
Rot. Bonds3

About 5-methyl-2-methylsulfanyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

5-methyl-2-methylsulfanyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 51347694) has the molecular formula C14H12F3N5S and a molecular weight of 339.35 g/mol. Its IUPAC name is 5-methyl-2-methylsulfanyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-methyl-2-methylsulfanyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID51347694
Molecular FormulaC14H12F3N5S
Molecular Weight339.35 g/mol
Exact Mass339.08
IUPAC Name5-methyl-2-methylsulfanyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCSc1nc2nc(C)cc(Nc3ccc(C(F)(F)F)cc3)n2n1
InChIInChI=1S/C14H12F3N5S/c1-8-7-11(22-12(18-8)20-13(21-22)23-2)19-10-5-3-9(4-6-10)14(15,16)17/h3-7,19H,1-2H3
InChIKeyKLMAQENUZGRGRE-UHFFFAOYSA-N
XLogP3.92
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-methylsulfanyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-methyl-2-methylsulfanyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 51347694) is 5-methyl-2-methylsulfanyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-methyl-2-methylsulfanyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-methyl-2-methylsulfanyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is CSc1nc2nc(C)cc(Nc3ccc(C(F)(F)F)cc3)n2n1.
What is the InChIKey of 5-methyl-2-methylsulfanyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is KLMAQENUZGRGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5S/c1-8-7-11(22-12(18-8)20-13(21-22)23-2)19-10-5-3-9(4-6-10)14(15,16)17/h3-7,19H,1-2H3.
What are the key properties of 5-methyl-2-methylsulfanyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-methyl-2-methylsulfanyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 339.35 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-methylsulfanyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 51347694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).