2-(ethylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid

C11H16F3N5O2 — CID 64578646

IUPAC2-(ethylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid
SMILESCCNC(CN1CCn2c(nnc2C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C11H16F3N5O2/c1-2-15-7(9(20)21)5-18-3-4-19-8(6-18)16-17-10(19)11(12,13)14/h7,15H,2-6H2,1H3,(H,20,21)
InChIKeyPBGNRDUPABHOBX-UHFFFAOYSA-N
MW307.28 g/mol
LogP0.18
Rot. Bonds5

About 2-(ethylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid

2-(ethylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid (PubChem CID 64578646) has the molecular formula C11H16F3N5O2 and a molecular weight of 307.28 g/mol. Its IUPAC name is 2-(ethylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid.

Molecular Properties

Compound Name2-(ethylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid
PubChem CID64578646
Molecular FormulaC11H16F3N5O2
Molecular Weight307.28 g/mol
Exact Mass307.13
IUPAC Name2-(ethylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid
SMILESCCNC(CN1CCn2c(nnc2C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C11H16F3N5O2/c1-2-15-7(9(20)21)5-18-3-4-19-8(6-18)16-17-10(19)11(12,13)14/h7,15H,2-6H2,1H3,(H,20,21)
InChIKeyPBGNRDUPABHOBX-UHFFFAOYSA-N
XLogP0.18
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid?
The IUPAC name of 2-(ethylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid (CID 64578646) is 2-(ethylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid.
What is the SMILES notation for 2-(ethylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid?
The canonical SMILES for 2-(ethylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid is CCNC(CN1CCn2c(nnc2C(F)(F)F)C1)C(=O)O.
What is the InChIKey of 2-(ethylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid?
The InChIKey is PBGNRDUPABHOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5O2/c1-2-15-7(9(20)21)5-18-3-4-19-8(6-18)16-17-10(19)11(12,13)14/h7,15H,2-6H2,1H3,(H,20,21).
What are the key properties of 2-(ethylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid?
2-(ethylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid has a molecular weight of 307.28 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid is sourced from PubChem (CID 64578646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).