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

C13H9BrF3N5 — CID 25263431

IUPACN-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccc(Br)c(C(F)(F)F)c2)n2ncnc2n1
InChIInChI=1S/C13H9BrF3N5/c1-7-4-11(22-12(20-7)18-6-19-22)21-8-2-3-10(14)9(5-8)13(15,16)17/h2-6,21H,1H3
InChIKeyVLYCMPJFSZJSPX-UHFFFAOYSA-N
MW372.15 g/mol
LogP3.96
Rot. Bonds2

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

N-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 25263431) has the molecular formula C13H9BrF3N5 and a molecular weight of 372.15 g/mol. Its IUPAC name is N-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID25263431
Molecular FormulaC13H9BrF3N5
Molecular Weight372.15 g/mol
Exact Mass371.00
IUPAC NameN-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccc(Br)c(C(F)(F)F)c2)n2ncnc2n1
InChIInChI=1S/C13H9BrF3N5/c1-7-4-11(22-12(20-7)18-6-19-22)21-8-2-3-10(14)9(5-8)13(15,16)17/h2-6,21H,1H3
InChIKeyVLYCMPJFSZJSPX-UHFFFAOYSA-N
XLogP3.96
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.15
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 25263431) is N-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(Nc2ccc(Br)c(C(F)(F)F)c2)n2ncnc2n1.
What is the InChIKey of N-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is VLYCMPJFSZJSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3N5/c1-7-4-11(22-12(20-7)18-6-19-22)21-8-2-3-10(14)9(5-8)13(15,16)17/h2-6,21H,1H3.
What are the key properties of N-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 372.15 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 25263431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).