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

C13H12F5N5O2S2 — CID 53392881

IUPAC5-methyl-2-methylsulfonyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(S(C)(=O)=O)nc2n1
InChIInChI=1S/C13H12F5N5O2S2/c1-8-7-11(23-12(19-8)21-13(22-23)26(2,24)25)20-9-3-5-10(6-4-9)27(14,15,16,17)18/h3-7,20H,1-2H3
InChIKeyQCIGPOGXRDENML-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.24
Rot. Bonds4

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

5-methyl-2-methylsulfonyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 53392881) has the molecular formula C13H12F5N5O2S2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 5-methyl-2-methylsulfonyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-methyl-2-methylsulfonyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID53392881
Molecular FormulaC13H12F5N5O2S2
Molecular Weight429.40 g/mol
Exact Mass429.04
IUPAC Name5-methyl-2-methylsulfonyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(S(C)(=O)=O)nc2n1
InChIInChI=1S/C13H12F5N5O2S2/c1-8-7-11(23-12(19-8)21-13(22-23)26(2,24)25)20-9-3-5-10(6-4-9)27(14,15,16,17)18/h3-7,20H,1-2H3
InChIKeyQCIGPOGXRDENML-UHFFFAOYSA-N
XLogP4.24
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-methylsulfonyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-methyl-2-methylsulfonyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 53392881) is 5-methyl-2-methylsulfonyl-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-methylsulfonyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-methyl-2-methylsulfonyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(S(C)(=O)=O)nc2n1.
What is the InChIKey of 5-methyl-2-methylsulfonyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is QCIGPOGXRDENML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5N5O2S2/c1-8-7-11(23-12(19-8)21-13(22-23)26(2,24)25)20-9-3-5-10(6-4-9)27(14,15,16,17)18/h3-7,20H,1-2H3.
What are the key properties of 5-methyl-2-methylsulfonyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-methyl-2-methylsulfonyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 429.40 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-methylsulfonyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 53392881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).