5-methyl-2-methylsulfanyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C13H12F5N5S2 — CID 51347693

IUPAC5-methyl-2-methylsulfanyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCSc1nc2nc(C)cc(Nc3ccc(S(F)(F)(F)(F)F)cc3)n2n1
InChIInChI=1S/C13H12F5N5S2/c1-8-7-11(23-12(19-8)21-13(22-23)24-2)20-9-3-5-10(6-4-9)25(14,15,16,17)18/h3-7,20H,1-2H3
InChIKeyHEVSPMAPHDLRAM-UHFFFAOYSA-N
MW397.40 g/mol
LogP5.56
Rot. Bonds4

About 5-methyl-2-methylsulfanyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

5-methyl-2-methylsulfanyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 51347693) has the molecular formula C13H12F5N5S2 and a molecular weight of 397.40 g/mol. Its IUPAC name is 5-methyl-2-methylsulfanyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-methyl-2-methylsulfanyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID51347693
Molecular FormulaC13H12F5N5S2
Molecular Weight397.40 g/mol
Exact Mass397.05
IUPAC Name5-methyl-2-methylsulfanyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCSc1nc2nc(C)cc(Nc3ccc(S(F)(F)(F)(F)F)cc3)n2n1
InChIInChI=1S/C13H12F5N5S2/c1-8-7-11(23-12(19-8)21-13(22-23)24-2)20-9-3-5-10(6-4-9)25(14,15,16,17)18/h3-7,20H,1-2H3
InChIKeyHEVSPMAPHDLRAM-UHFFFAOYSA-N
XLogP5.56
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.40
LogP ≤ 55.56
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-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-methyl-2-methylsulfanyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 51347693) is 5-methyl-2-methylsulfanyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-methyl-2-methylsulfanyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-methyl-2-methylsulfanyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is CSc1nc2nc(C)cc(Nc3ccc(S(F)(F)(F)(F)F)cc3)n2n1.
What is the InChIKey of 5-methyl-2-methylsulfanyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is HEVSPMAPHDLRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5N5S2/c1-8-7-11(23-12(19-8)21-13(22-23)24-2)20-9-3-5-10(6-4-9)25(14,15,16,17)18/h3-7,20H,1-2H3.
What are the key properties of 5-methyl-2-methylsulfanyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-methyl-2-methylsulfanyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 397.40 g/mol, XLogP of 5.56, 4 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-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 51347693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).