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

C12H15F3N4O2 — CID 77074033

IUPACmethyl 2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoate
SMILESCOC(=O)C(C)=CCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H15F3N4O2/c1-8(10(20)21-2)3-4-18-5-6-19-9(7-18)16-17-11(19)12(13,14)15/h3H,4-7H2,1-2H3
InChIKeyPCNCSBPPZQLJAZ-UHFFFAOYSA-N
MW304.27 g/mol
LogP1.23
Rot. Bonds3

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

methyl 2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoate (PubChem CID 77074033) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is methyl 2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoate
PubChem CID77074033
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Namemethyl 2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoate
SMILESCOC(=O)C(C)=CCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H15F3N4O2/c1-8(10(20)21-2)3-4-18-5-6-19-9(7-18)16-17-11(19)12(13,14)15/h3H,4-7H2,1-2H3
InChIKeyPCNCSBPPZQLJAZ-UHFFFAOYSA-N
XLogP1.23
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.23
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoate?
The IUPAC name of methyl 2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoate (CID 77074033) is methyl 2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoate is COC(=O)C(C)=CCN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of methyl 2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoate?
The InChIKey is PCNCSBPPZQLJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c1-8(10(20)21-2)3-4-18-5-6-19-9(7-18)16-17-11(19)12(13,14)15/h3H,4-7H2,1-2H3.
What are the key properties of methyl 2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoate?
methyl 2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoate has a molecular weight of 304.27 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoate is sourced from PubChem (CID 77074033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).