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

C12H20F3N5O — CID 64574749

IUPAC2-ethoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine
SMILESCCOC(CN)CCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H20F3N5O/c1-2-21-9(7-16)3-4-19-5-6-20-10(8-19)17-18-11(20)12(13,14)15/h9H,2-8,16H2,1H3
InChIKeyCFUJPCWFXZJURD-UHFFFAOYSA-N
MW307.32 g/mol
LogP0.87
Rot. Bonds6

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

2-ethoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine (PubChem CID 64574749) has the molecular formula C12H20F3N5O and a molecular weight of 307.32 g/mol. Its IUPAC name is 2-ethoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine.

Molecular Properties

Compound Name2-ethoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine
PubChem CID64574749
Molecular FormulaC12H20F3N5O
Molecular Weight307.32 g/mol
Exact Mass307.16
IUPAC Name2-ethoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine
SMILESCCOC(CN)CCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H20F3N5O/c1-2-21-9(7-16)3-4-19-5-6-20-10(8-19)17-18-11(20)12(13,14)15/h9H,2-8,16H2,1H3
InChIKeyCFUJPCWFXZJURD-UHFFFAOYSA-N
XLogP0.87
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-(oxiran-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 64576118
5-Methoxy-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 118136391
5-Methoxy-8-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 118136394
1-(5,6,7,8-Tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethyl 2,2,2-trifluoroacetate
CID 153525659
7-[[(2R)-oxiran-2-yl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 156507504
(3-(Trifluoromethyl)-5,6-dihydro-8H-[1,2,4]triazolo[3,4-c][1,4]oxazin-6-yl)methanamine
CID 163294674
8-(methoxymethyl)-7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 163390370
(8S)-8-(methoxymethyl)-7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 170928341
(8R)-8-(methoxymethyl)-7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 170928368
2-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 53587747
N-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]oxan-4-amine
CID 64574770
3-methoxy-2-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-amine
CID 64575135

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine?
The IUPAC name of 2-ethoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine (CID 64574749) is 2-ethoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine.
What is the SMILES notation for 2-ethoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine?
The canonical SMILES for 2-ethoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine is CCOC(CN)CCN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 2-ethoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine?
The InChIKey is CFUJPCWFXZJURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N5O/c1-2-21-9(7-16)3-4-19-5-6-20-10(8-19)17-18-11(20)12(13,14)15/h9H,2-8,16H2,1H3.
What are the key properties of 2-ethoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine?
2-ethoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine has a molecular weight of 307.32 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine is sourced from PubChem (CID 64574749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).