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

C14H14F5N5OS — CID 51347396

IUPAC2-ethoxy-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCCOc1nc2nc(C)cc(Nc3ccc(S(F)(F)(F)(F)F)cc3)n2n1
InChIInChI=1S/C14H14F5N5OS/c1-3-25-14-22-13-20-9(2)8-12(24(13)23-14)21-10-4-6-11(7-5-10)26(15,16,17,18)19/h4-8,21H,3H2,1-2H3
InChIKeyFEEUAXZFJAJZMA-UHFFFAOYSA-N
MW395.36 g/mol
LogP5.23
Rot. Bonds5

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

2-ethoxy-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 51347396) has the molecular formula C14H14F5N5OS and a molecular weight of 395.36 g/mol. Its IUPAC name is 2-ethoxy-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-ethoxy-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID51347396
Molecular FormulaC14H14F5N5OS
Molecular Weight395.36 g/mol
Exact Mass395.08
IUPAC Name2-ethoxy-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCCOc1nc2nc(C)cc(Nc3ccc(S(F)(F)(F)(F)F)cc3)n2n1
InChIInChI=1S/C14H14F5N5OS/c1-3-25-14-22-13-20-9(2)8-12(24(13)23-14)21-10-4-6-11(7-5-10)26(15,16,17,18)19/h4-8,21H,3H2,1-2H3
InChIKeyFEEUAXZFJAJZMA-UHFFFAOYSA-N
XLogP5.23
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.36
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 2-ethoxy-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 51347396) is 2-ethoxy-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 2-ethoxy-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 2-ethoxy-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is CCOc1nc2nc(C)cc(Nc3ccc(S(F)(F)(F)(F)F)cc3)n2n1.
What is the InChIKey of 2-ethoxy-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is FEEUAXZFJAJZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F5N5OS/c1-3-25-14-22-13-20-9(2)8-12(24(13)23-14)21-10-4-6-11(7-5-10)26(15,16,17,18)19/h4-8,21H,3H2,1-2H3.
What are the key properties of 2-ethoxy-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
2-ethoxy-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 395.36 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 51347396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).