N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C13H8F5N5 — CID 51347104

IUPACN-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2cc(F)c(C(F)(F)F)c(F)c2)n2ncnc2n1
InChIInChI=1S/C13H8F5N5/c1-6-2-10(23-12(21-6)19-5-20-23)22-7-3-8(14)11(9(15)4-7)13(16,17)18/h2-5,22H,1H3
InChIKeyBWISZTGNXTUWEB-UHFFFAOYSA-N
MW329.23 g/mol
LogP3.47
Rot. Bonds2

About N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 51347104) has the molecular formula C13H8F5N5 and a molecular weight of 329.23 g/mol. Its IUPAC name is N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID51347104
Molecular FormulaC13H8F5N5
Molecular Weight329.23 g/mol
Exact Mass329.07
IUPAC NameN-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2cc(F)c(C(F)(F)F)c(F)c2)n2ncnc2n1
InChIInChI=1S/C13H8F5N5/c1-6-2-10(23-12(21-6)19-5-20-23)22-7-3-8(14)11(9(15)4-7)13(16,17)18/h2-5,22H,1H3
InChIKeyBWISZTGNXTUWEB-UHFFFAOYSA-N
XLogP3.47
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 51347104) is N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(Nc2cc(F)c(C(F)(F)F)c(F)c2)n2ncnc2n1.
What is the InChIKey of N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is BWISZTGNXTUWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F5N5/c1-6-2-10(23-12(21-6)19-5-20-23)22-7-3-8(14)11(9(15)4-7)13(16,17)18/h2-5,22H,1H3.
What are the key properties of N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 329.23 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 51347104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).