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

C10H12BrF3N4O2 — CID 81099645

IUPACmethyl 2-bromo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate
SMILESCOC(=O)C(Br)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H12BrF3N4O2/c1-20-8(19)6(11)4-17-2-3-18-7(5-17)15-16-9(18)10(12,13)14/h6H,2-5H2,1H3
InChIKeyVAJLPXCBMKVGDR-UHFFFAOYSA-N
MW357.13 g/mol
LogP1.05
Rot. Bonds3

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

methyl 2-bromo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate (PubChem CID 81099645) has the molecular formula C10H12BrF3N4O2 and a molecular weight of 357.13 g/mol. Its IUPAC name is methyl 2-bromo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate
PubChem CID81099645
Molecular FormulaC10H12BrF3N4O2
Molecular Weight357.13 g/mol
Exact Mass356.01
IUPAC Namemethyl 2-bromo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate
SMILESCOC(=O)C(Br)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H12BrF3N4O2/c1-20-8(19)6(11)4-17-2-3-18-7(5-17)15-16-9(18)10(12,13)14/h6H,2-5H2,1H3
InChIKeyVAJLPXCBMKVGDR-UHFFFAOYSA-N
XLogP1.05
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.13
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate?
The IUPAC name of methyl 2-bromo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate (CID 81099645) is methyl 2-bromo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate?
The canonical SMILES for methyl 2-bromo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate is COC(=O)C(Br)CN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of methyl 2-bromo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate?
The InChIKey is VAJLPXCBMKVGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF3N4O2/c1-20-8(19)6(11)4-17-2-3-18-7(5-17)15-16-9(18)10(12,13)14/h6H,2-5H2,1H3.
What are the key properties of methyl 2-bromo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate?
methyl 2-bromo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate has a molecular weight of 357.13 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate is sourced from PubChem (CID 81099645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).