ethyl 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate

C11H16F3N5O2 — CID 64578253

IUPACethyl 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate
SMILESCCOC(=O)C(N)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H16F3N5O2/c1-2-21-9(20)7(15)5-18-3-4-19-8(6-18)16-17-10(19)11(12,13)14/h7H,2-6,15H2,1H3
InChIKeyUYSYMQJQKGRRAR-UHFFFAOYSA-N
MW307.28 g/mol
LogP0.00
Rot. Bonds4

About ethyl 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate

ethyl 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate (PubChem CID 64578253) has the molecular formula C11H16F3N5O2 and a molecular weight of 307.28 g/mol. Its IUPAC name is ethyl 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate
PubChem CID64578253
Molecular FormulaC11H16F3N5O2
Molecular Weight307.28 g/mol
Exact Mass307.13
IUPAC Nameethyl 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate
SMILESCCOC(=O)C(N)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H16F3N5O2/c1-2-21-9(20)7(15)5-18-3-4-19-8(6-18)16-17-10(19)11(12,13)14/h7H,2-6,15H2,1H3
InChIKeyUYSYMQJQKGRRAR-UHFFFAOYSA-N
XLogP0.00
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate?
The IUPAC name of ethyl 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate (CID 64578253) is ethyl 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate is CCOC(=O)C(N)CN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of ethyl 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate?
The InChIKey is UYSYMQJQKGRRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5O2/c1-2-21-9(20)7(15)5-18-3-4-19-8(6-18)16-17-10(19)11(12,13)14/h7H,2-6,15H2,1H3.
What are the key properties of ethyl 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate?
ethyl 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate has a molecular weight of 307.28 g/mol, XLogP of 0.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate is sourced from PubChem (CID 64578253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).