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

C10H11F3N4O2 — CID 64575753

IUPAC(E)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid
SMILESO=C(O)/C=C/CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H11F3N4O2/c11-10(12,13)9-15-14-7-6-16(4-5-17(7)9)3-1-2-8(18)19/h1-2H,3-6H2,(H,18,19)/b2-1+
InChIKeyLFZIMERXPMIQIF-OWOJBTEDSA-N
MW276.22 g/mol
LogP0.75
Rot. Bonds3

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

(E)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid (PubChem CID 64575753) has the molecular formula C10H11F3N4O2 and a molecular weight of 276.22 g/mol. Its IUPAC name is (E)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid
PubChem CID64575753
Molecular FormulaC10H11F3N4O2
Molecular Weight276.22 g/mol
Exact Mass276.08
IUPAC Name(E)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid
SMILESO=C(O)/C=C/CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H11F3N4O2/c11-10(12,13)9-15-14-7-6-16(4-5-17(7)9)3-1-2-8(18)19/h1-2H,3-6H2,(H,18,19)/b2-1+
InChIKeyLFZIMERXPMIQIF-OWOJBTEDSA-N
XLogP0.75
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 50.75
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 (E)-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 (E)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid (CID 64575753) is (E)-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 (E)-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 (E)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid is O=C(O)/C=C/CN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of (E)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid?
The InChIKey is LFZIMERXPMIQIF-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H11F3N4O2/c11-10(12,13)9-15-14-7-6-16(4-5-17(7)9)3-1-2-8(18)19/h1-2H,3-6H2,(H,18,19)/b2-1+.
What are the key properties of (E)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid?
(E)-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 276.22 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-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 64575753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).