methyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-enoate

C10H11F3N4O2 — CID 79896794

IUPACmethyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-enoate
SMILESCOC(=O)C=CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H11F3N4O2/c1-19-8(18)2-3-16-4-5-17-7(6-16)14-15-9(17)10(11,12)13/h2-3H,4-6H2,1H3
InChIKeyJTPTZGBUDASDBR-UHFFFAOYSA-N
MW276.22 g/mol
LogP0.80
Rot. Bonds2

About methyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-enoate

methyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-enoate (PubChem CID 79896794) has the molecular formula C10H11F3N4O2 and a molecular weight of 276.22 g/mol. Its IUPAC name is methyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-enoate
PubChem CID79896794
Molecular FormulaC10H11F3N4O2
Molecular Weight276.22 g/mol
Exact Mass276.08
IUPAC Namemethyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-enoate
SMILESCOC(=O)C=CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H11F3N4O2/c1-19-8(18)2-3-16-4-5-17-7(6-16)14-15-9(17)10(11,12)13/h2-3H,4-6H2,1H3
InChIKeyJTPTZGBUDASDBR-UHFFFAOYSA-N
XLogP0.80
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 115642436
(2,2,2-trifluoroacetyl) 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 134264380
1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione
CID 64577522
1-methoxy-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-2-ol
CID 64578822
3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioic S-acid
CID 155331103
2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid
CID 64578449
methyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-enoate
CID 79896178
(E)-3-phenyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 75407661
2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetamide
CID 64579223
2-[(2-methylpropan-2-yl)oxy]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 115950356
methyl 4-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]benzoate
CID 171701463
2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopropane-1-carboxylic acid
CID 64575011

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-enoate?
The IUPAC name of methyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-enoate (CID 79896794) is methyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-enoate is COC(=O)C=CN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of methyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-enoate?
The InChIKey is JTPTZGBUDASDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O2/c1-19-8(18)2-3-16-4-5-17-7(6-16)14-15-9(17)10(11,12)13/h2-3H,4-6H2,1H3.
What are the key properties of methyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-enoate?
methyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-enoate has a molecular weight of 276.22 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-enoate is sourced from PubChem (CID 79896794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).