N-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C14H11F4N5S — CID 67119856

IUPACN-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCSc1nc2nc(C)cc(Nc3ccc(C(F)(F)F)c(F)c3)n2n1
InChIInChI=1S/C14H11F4N5S/c1-7-5-11(23-12(19-7)21-13(22-23)24-2)20-8-3-4-9(10(15)6-8)14(16,17)18/h3-6,20H,1-2H3
InChIKeyBFGXYULLGAEYNG-UHFFFAOYSA-N
MW357.34 g/mol
LogP4.06
Rot. Bonds3

About N-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 67119856) has the molecular formula C14H11F4N5S and a molecular weight of 357.34 g/mol. Its IUPAC name is N-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID67119856
Molecular FormulaC14H11F4N5S
Molecular Weight357.34 g/mol
Exact Mass357.07
IUPAC NameN-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCSc1nc2nc(C)cc(Nc3ccc(C(F)(F)F)c(F)c3)n2n1
InChIInChI=1S/C14H11F4N5S/c1-7-5-11(23-12(19-7)21-13(22-23)24-2)20-8-3-4-9(10(15)6-8)14(16,17)18/h3-6,20H,1-2H3
InChIKeyBFGXYULLGAEYNG-UHFFFAOYSA-N
XLogP4.06
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 67119856) is N-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is CSc1nc2nc(C)cc(Nc3ccc(C(F)(F)F)c(F)c3)n2n1.
What is the InChIKey of N-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is BFGXYULLGAEYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4N5S/c1-7-5-11(23-12(19-7)21-13(22-23)24-2)20-8-3-4-9(10(15)6-8)14(16,17)18/h3-6,20H,1-2H3.
What are the key properties of N-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 357.34 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 67119856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).