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

C12H17F3N4O2 — CID 79621633

IUPACmethyl 2,2-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate
SMILESCOC(=O)C(C)(C)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H17F3N4O2/c1-11(2,10(20)21-3)7-18-4-5-19-8(6-18)16-17-9(19)12(13,14)15/h4-7H2,1-3H3
InChIKeyCAZYJKARESSMHT-UHFFFAOYSA-N
MW306.29 g/mol
LogP1.31
Rot. Bonds3

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

methyl 2,2-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate (PubChem CID 79621633) has the molecular formula C12H17F3N4O2 and a molecular weight of 306.29 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate
PubChem CID79621633
Molecular FormulaC12H17F3N4O2
Molecular Weight306.29 g/mol
Exact Mass306.13
IUPAC Namemethyl 2,2-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate
SMILESCOC(=O)C(C)(C)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H17F3N4O2/c1-11(2,10(20)21-3)7-18-4-5-19-8(6-18)16-17-9(19)12(13,14)15/h4-7H2,1-3H3
InChIKeyCAZYJKARESSMHT-UHFFFAOYSA-N
XLogP1.31
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 64593227
CID 64593227
CID 70308755
CID 70308755
CID 178478733
CID 178478733
CID 56793762
CID 56793762
CID 64574986
CID 64574986
CID 64575172
CID 64575172
CID 64575175
CID 64575175
CID 64575749
CID 64575749
CID 64575751
CID 64575751
CID 64575754
CID 64575754
CID 64575756
CID 64575756
CID 64575912
CID 64575912

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate (CID 79621633) is methyl 2,2-dimethyl-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 2,2-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate is COC(=O)C(C)(C)CN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of methyl 2,2-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate?
The InChIKey is CAZYJKARESSMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2/c1-11(2,10(20)21-3)7-18-4-5-19-8(6-18)16-17-9(19)12(13,14)15/h4-7H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate?
methyl 2,2-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate has a molecular weight of 306.29 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate is sourced from PubChem (CID 79621633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).