1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid

C10H11F3N6O2 — CID 174147189

IUPAC1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid
SMILESCC(N)c1ncnn1-c1ncccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H10N6.C2HF3O2/c1-6(9)7-12-5-13-14(7)8-10-3-2-4-11-8;3-2(4,5)1(6)7/h2-6H,9H2,1H3;(H,6,7)
InChIKeySNLLXHBPKOBGDT-UHFFFAOYSA-N
MW304.23 g/mol
LogP0.71
Rot. Bonds2

About 1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid

1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 174147189) has the molecular formula C10H11F3N6O2 and a molecular weight of 304.23 g/mol. Its IUPAC name is 1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid
PubChem CID174147189
Molecular FormulaC10H11F3N6O2
Molecular Weight304.23 g/mol
Exact Mass304.09
IUPAC Name1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid
SMILESCC(N)c1ncnn1-c1ncccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H10N6.C2HF3O2/c1-6(9)7-12-5-13-14(7)8-10-3-2-4-11-8;3-2(4,5)1(6)7/h2-6H,9H2,1H3;(H,6,7)
InChIKeySNLLXHBPKOBGDT-UHFFFAOYSA-N
XLogP0.71
TPSA119.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid (CID 174147189) is 1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid is CC(N)c1ncnn1-c1ncccn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is SNLLXHBPKOBGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6.C2HF3O2/c1-6(9)7-12-5-13-14(7)8-10-3-2-4-11-8;3-2(4,5)1(6)7/h2-6H,9H2,1H3;(H,6,7).
What are the key properties of 1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid?
1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 304.23 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174147189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).