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

C12H17F3N4O2 — CID 64577243

IUPACethyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate
SMILESCCOC(=O)CC(C)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H17F3N4O2/c1-3-21-10(20)6-8(2)18-4-5-19-9(7-18)16-17-11(19)12(13,14)15/h8H,3-7H2,1-2H3
InChIKeyAMHRXYDJRVZKSM-UHFFFAOYSA-N
MW306.29 g/mol
LogP1.45
Rot. Bonds4

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

ethyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate (PubChem CID 64577243) has the molecular formula C12H17F3N4O2 and a molecular weight of 306.29 g/mol. Its IUPAC name is ethyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate
PubChem CID64577243
Molecular FormulaC12H17F3N4O2
Molecular Weight306.29 g/mol
Exact Mass306.13
IUPAC Nameethyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate
SMILESCCOC(=O)CC(C)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H17F3N4O2/c1-3-21-10(20)6-8(2)18-4-5-19-9(7-18)16-17-11(19)12(13,14)15/h8H,3-7H2,1-2H3
InChIKeyAMHRXYDJRVZKSM-UHFFFAOYSA-N
XLogP1.45
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate?
The IUPAC name of ethyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate (CID 64577243) is ethyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate.
What is the SMILES notation for ethyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate?
The canonical SMILES for ethyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate is CCOC(=O)CC(C)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of ethyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate?
The InChIKey is AMHRXYDJRVZKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2/c1-3-21-10(20)6-8(2)18-4-5-19-9(7-18)16-17-11(19)12(13,14)15/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate?
ethyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate has a molecular weight of 306.29 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate is sourced from PubChem (CID 64577243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).