propan-2-yl 2-[methyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propanoate

C13H16F3N5O2 — CID 133367251

IUPACpropan-2-yl 2-[methyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propanoate
SMILESCC(C)OC(=O)C(C)N(C)c1cc(C(F)(F)F)nc2ncnn12
InChIInChI=1S/C13H16F3N5O2/c1-7(2)23-11(22)8(3)20(4)10-5-9(13(14,15)16)19-12-17-6-18-21(10)12/h5-8H,1-4H3
InChIKeyQHFABGPQTKUKOM-UHFFFAOYSA-N
MW331.30 g/mol
LogP1.92
Rot. Bonds4

About propan-2-yl 2-[methyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propanoate

propan-2-yl 2-[methyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propanoate (PubChem CID 133367251) has the molecular formula C13H16F3N5O2 and a molecular weight of 331.30 g/mol. Its IUPAC name is propan-2-yl 2-[methyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[methyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propanoate
PubChem CID133367251
Molecular FormulaC13H16F3N5O2
Molecular Weight331.30 g/mol
Exact Mass331.13
IUPAC Namepropan-2-yl 2-[methyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propanoate
SMILESCC(C)OC(=O)C(C)N(C)c1cc(C(F)(F)F)nc2ncnn12
InChIInChI=1S/C13H16F3N5O2/c1-7(2)23-11(22)8(3)20(4)10-5-9(13(14,15)16)19-12-17-6-18-21(10)12/h5-8H,1-4H3
InChIKeyQHFABGPQTKUKOM-UHFFFAOYSA-N
XLogP1.92
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[methyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propanoate?
The IUPAC name of propan-2-yl 2-[methyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propanoate (CID 133367251) is propan-2-yl 2-[methyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propanoate.
What is the SMILES notation for propan-2-yl 2-[methyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propanoate?
The canonical SMILES for propan-2-yl 2-[methyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propanoate is CC(C)OC(=O)C(C)N(C)c1cc(C(F)(F)F)nc2ncnn12.
What is the InChIKey of propan-2-yl 2-[methyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propanoate?
The InChIKey is QHFABGPQTKUKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5O2/c1-7(2)23-11(22)8(3)20(4)10-5-9(13(14,15)16)19-12-17-6-18-21(10)12/h5-8H,1-4H3.
What are the key properties of propan-2-yl 2-[methyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propanoate?
propan-2-yl 2-[methyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propanoate has a molecular weight of 331.30 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[methyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propanoate is sourced from PubChem (CID 133367251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).