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

C14H14F5N5S — CID 51347397

IUPAC2-ethyl-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCCc1nc2nc(C)cc(Nc3ccc(S(F)(F)(F)(F)F)cc3)n2n1
InChIInChI=1S/C14H14F5N5S/c1-3-12-22-14-20-9(2)8-13(24(14)23-12)21-10-4-6-11(7-5-10)25(15,16,17,18)19/h4-8,21H,3H2,1-2H3
InChIKeyCEZYGDRWJZTHFD-UHFFFAOYSA-N
MW379.36 g/mol
LogP5.40
Rot. Bonds4

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

2-ethyl-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 51347397) has the molecular formula C14H14F5N5S and a molecular weight of 379.36 g/mol. Its IUPAC name is 2-ethyl-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-ethyl-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID51347397
Molecular FormulaC14H14F5N5S
Molecular Weight379.36 g/mol
Exact Mass379.09
IUPAC Name2-ethyl-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCCc1nc2nc(C)cc(Nc3ccc(S(F)(F)(F)(F)F)cc3)n2n1
InChIInChI=1S/C14H14F5N5S/c1-3-12-22-14-20-9(2)8-13(24(14)23-12)21-10-4-6-11(7-5-10)25(15,16,17,18)19/h4-8,21H,3H2,1-2H3
InChIKeyCEZYGDRWJZTHFD-UHFFFAOYSA-N
XLogP5.40
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.36
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 2-ethyl-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 51347397) is 2-ethyl-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-ethyl-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 2-ethyl-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is CCc1nc2nc(C)cc(Nc3ccc(S(F)(F)(F)(F)F)cc3)n2n1.
What is the InChIKey of 2-ethyl-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is CEZYGDRWJZTHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F5N5S/c1-3-12-22-14-20-9(2)8-13(24(14)23-12)21-10-4-6-11(7-5-10)25(15,16,17,18)19/h4-8,21H,3H2,1-2H3.
What are the key properties of 2-ethyl-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
2-ethyl-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 379.36 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 51347397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).