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

C12H15F3N4O2 — CID 77101017

IUPAC2-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid
SMILESCCC(=CCN1CCn2c(nnc2C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C12H15F3N4O2/c1-2-8(10(20)21)3-4-18-5-6-19-9(7-18)16-17-11(19)12(13,14)15/h3H,2,4-7H2,1H3,(H,20,21)
InChIKeyRGTMWPLXZBADHM-UHFFFAOYSA-N
MW304.27 g/mol
LogP1.53
Rot. Bonds4

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

2-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid (PubChem CID 77101017) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is 2-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid
PubChem CID77101017
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name2-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid
SMILESCCC(=CCN1CCn2c(nnc2C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C12H15F3N4O2/c1-2-8(10(20)21)3-4-18-5-6-19-9(7-18)16-17-11(19)12(13,14)15/h3H,2,4-7H2,1H3,(H,20,21)
InChIKeyRGTMWPLXZBADHM-UHFFFAOYSA-N
XLogP1.53
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid (CID 77101017) is 2-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid is CCC(=CCN1CCn2c(nnc2C(F)(F)F)C1)C(=O)O.
What is the InChIKey of 2-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid?
The InChIKey is RGTMWPLXZBADHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c1-2-8(10(20)21)3-4-18-5-6-19-9(7-18)16-17-11(19)12(13,14)15/h3H,2,4-7H2,1H3,(H,20,21).
What are the key properties of 2-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid?
2-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid has a molecular weight of 304.27 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid is sourced from PubChem (CID 77101017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).