(2,2,2-trifluoroacetyl) 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

C9H6F6N4O3 — CID 134264380

IUPAC(2,2,2-trifluoroacetyl) 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C9H6F6N4O3/c10-8(11,12)5-17-16-4-3-18(1-2-19(4)5)7(21)22-6(20)9(13,14)15/h1-3H2
InChIKeyBWFQZYICUOTTSL-UHFFFAOYSA-N
MW332.16 g/mol
LogP1.34
Rot. Bonds

About (2,2,2-trifluoroacetyl) 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

(2,2,2-trifluoroacetyl) 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (PubChem CID 134264380) has the molecular formula C9H6F6N4O3 and a molecular weight of 332.16 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
PubChem CID134264380
Molecular FormulaC9H6F6N4O3
Molecular Weight332.16 g/mol
Exact Mass332.03
IUPAC Name(2,2,2-trifluoroacetyl) 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C9H6F6N4O3/c10-8(11,12)5-17-16-4-3-18(1-2-19(4)5)7(21)22-6(20)9(13,14)15/h1-3H2
InChIKeyBWFQZYICUOTTSL-UHFFFAOYSA-N
XLogP1.34
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (CID 134264380) is (2,2,2-trifluoroacetyl) 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is O=C(OC(=O)C(F)(F)F)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The InChIKey is BWFQZYICUOTTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6N4O3/c10-8(11,12)5-17-16-4-3-18(1-2-19(4)5)7(21)22-6(20)9(13,14)15/h1-3H2.
What are the key properties of (2,2,2-trifluoroacetyl) 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
(2,2,2-trifluoroacetyl) 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate has a molecular weight of 332.16 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is sourced from PubChem (CID 134264380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).