ethyl 2-[prop-2-enyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate

C13H14F3N5O2 — CID 75391338

IUPACethyl 2-[prop-2-enyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate
SMILESC=CCN(CC(=O)OCC)c1cc(C(F)(F)F)nc2ncnn12
InChIInChI=1S/C13H14F3N5O2/c1-3-5-20(7-11(22)23-4-2)10-6-9(13(14,15)16)19-12-17-8-18-21(10)12/h3,6,8H,1,4-5,7H2,2H3
InChIKeyXOKVFYYSFMSLSI-UHFFFAOYSA-N
MW329.28 g/mol
LogP1.70
Rot. Bonds6

About ethyl 2-[prop-2-enyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate

ethyl 2-[prop-2-enyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate (PubChem CID 75391338) has the molecular formula C13H14F3N5O2 and a molecular weight of 329.28 g/mol. Its IUPAC name is ethyl 2-[prop-2-enyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[prop-2-enyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate
PubChem CID75391338
Molecular FormulaC13H14F3N5O2
Molecular Weight329.28 g/mol
Exact Mass329.11
IUPAC Nameethyl 2-[prop-2-enyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate
SMILESC=CCN(CC(=O)OCC)c1cc(C(F)(F)F)nc2ncnn12
InChIInChI=1S/C13H14F3N5O2/c1-3-5-20(7-11(22)23-4-2)10-6-9(13(14,15)16)19-12-17-8-18-21(10)12/h3,6,8H,1,4-5,7H2,2H3
InChIKeyXOKVFYYSFMSLSI-UHFFFAOYSA-N
XLogP1.70
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[prop-2-enyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate?
The IUPAC name of ethyl 2-[prop-2-enyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate (CID 75391338) is ethyl 2-[prop-2-enyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[prop-2-enyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate?
The canonical SMILES for ethyl 2-[prop-2-enyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate is C=CCN(CC(=O)OCC)c1cc(C(F)(F)F)nc2ncnn12.
What is the InChIKey of ethyl 2-[prop-2-enyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate?
The InChIKey is XOKVFYYSFMSLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O2/c1-3-5-20(7-11(22)23-4-2)10-6-9(13(14,15)16)19-12-17-8-18-21(10)12/h3,6,8H,1,4-5,7H2,2H3.
What are the key properties of ethyl 2-[prop-2-enyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate?
ethyl 2-[prop-2-enyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate has a molecular weight of 329.28 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[prop-2-enyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate is sourced from PubChem (CID 75391338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).