5-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C13H10F3N5S — CID 51347246

IUPAC5-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccc(SC(F)(F)F)cc2)n2ncnc2n1
InChIInChI=1S/C13H10F3N5S/c1-8-6-11(21-12(19-8)17-7-18-21)20-9-2-4-10(5-3-9)22-13(14,15)16/h2-7,20H,1H3
InChIKeyROYIMTINMNZLOM-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.79
Rot. Bonds3

About 5-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

5-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 51347246) has the molecular formula C13H10F3N5S and a molecular weight of 325.32 g/mol. Its IUPAC name is 5-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID51347246
Molecular FormulaC13H10F3N5S
Molecular Weight325.32 g/mol
Exact Mass325.06
IUPAC Name5-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccc(SC(F)(F)F)cc2)n2ncnc2n1
InChIInChI=1S/C13H10F3N5S/c1-8-6-11(21-12(19-8)17-7-18-21)20-9-2-4-10(5-3-9)22-13(14,15)16/h2-7,20H,1H3
InChIKeyROYIMTINMNZLOM-UHFFFAOYSA-N
XLogP3.79
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 51347246) is 5-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(Nc2ccc(SC(F)(F)F)cc2)n2ncnc2n1.
What is the InChIKey of 5-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is ROYIMTINMNZLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N5S/c1-8-6-11(21-12(19-8)17-7-18-21)20-9-2-4-10(5-3-9)22-13(14,15)16/h2-7,20H,1H3.
What are the key properties of 5-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 325.32 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 51347246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).