1-[5-bromo-2-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine

C10H10BrF3N6O — CID 166567985

IUPAC1-[5-bromo-2-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1nc(Br)nn1-c1ncc(OCC(F)(F)F)cn1
InChIInChI=1S/C10H10BrF3N6O/c1-5(15)7-18-8(11)19-20(7)9-16-2-6(3-17-9)21-4-10(12,13)14/h2-3,5H,4,15H2,1H3
InChIKeyWXHFVSHQFOXAAZ-UHFFFAOYSA-N
MW367.13 g/mol
LogP1.78
Rot. Bonds4

About 1-[5-bromo-2-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine

1-[5-bromo-2-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine (PubChem CID 166567985) has the molecular formula C10H10BrF3N6O and a molecular weight of 367.13 g/mol. Its IUPAC name is 1-[5-bromo-2-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine
PubChem CID166567985
Molecular FormulaC10H10BrF3N6O
Molecular Weight367.13 g/mol
Exact Mass366.01
IUPAC Name1-[5-bromo-2-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1nc(Br)nn1-c1ncc(OCC(F)(F)F)cn1
InChIInChI=1S/C10H10BrF3N6O/c1-5(15)7-18-8(11)19-20(7)9-16-2-6(3-17-9)21-4-10(12,13)14/h2-3,5H,4,15H2,1H3
InChIKeyWXHFVSHQFOXAAZ-UHFFFAOYSA-N
XLogP1.78
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.13
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 1-[5-bromo-2-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine (CID 166567985) is 1-[5-bromo-2-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 1-[5-bromo-2-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 1-[5-bromo-2-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine is CC(N)c1nc(Br)nn1-c1ncc(OCC(F)(F)F)cn1.
What is the InChIKey of 1-[5-bromo-2-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is WXHFVSHQFOXAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3N6O/c1-5(15)7-18-8(11)19-20(7)9-16-2-6(3-17-9)21-4-10(12,13)14/h2-3,5H,4,15H2,1H3.
What are the key properties of 1-[5-bromo-2-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine?
1-[5-bromo-2-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 367.13 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 166567985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).