7-(oxiran-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

C9H11F3N4O — CID 64576118

IUPAC7-(oxiran-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESC1CN2C(=NN=C2C(F)(F)F)CN1CC3CO3
InChIInChI=1S/C9H11F3N4O/c10-9(11,12)8-14-13-7-4-15(1-2-16(7)8)3-6-5-17-6/h6H,1-5H2
InChIKeyOARJLAIMTDAUBM-UHFFFAOYSA-N
MW248.21 g/mol
LogP-0.40
Rot. Bonds2

About 7-(oxiran-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

7-(oxiran-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 64576118) has the molecular formula C9H11F3N4O and a molecular weight of 248.21 g/mol. Its IUPAC name is 7-(oxiran-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name7-(oxiran-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID64576118
Molecular FormulaC9H11F3N4O
Molecular Weight248.21 g/mol
Exact Mass248.09
IUPAC Name7-(oxiran-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESC1CN2C(=NN=C2C(F)(F)F)CN1CC3CO3
InChIInChI=1S/C9H11F3N4O/c10-9(11,12)8-14-13-7-4-15(1-2-16(7)8)3-6-5-17-6/h6H,1-5H2
InChIKeyOARJLAIMTDAUBM-UHFFFAOYSA-N
XLogP-0.40
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity300

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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
2'-Methoxy-7-propan-2-yl-3-(trifluoromethyl)spiro[5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-8,1'-cyclopropane]
CID 167098897
(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-ethoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine
CID 64574749
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
2-ethoxy-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-amine
CID 64575693
propan-2-yl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate
CID 64575744
1-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-2-ol
CID 64575903
N-(2-methoxyethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-amine
CID 64576288

Frequently Asked Questions

What is the IUPAC name of 7-(oxiran-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 7-(oxiran-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 64576118) is 7-(oxiran-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 7-(oxiran-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 7-(oxiran-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is C1CN2C(=NN=C2C(F)(F)F)CN1CC3CO3.
What is the InChIKey of 7-(oxiran-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is OARJLAIMTDAUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O/c10-9(11,12)8-14-13-7-4-15(1-2-16(7)8)3-6-5-17-6/h6H,1-5H2.
What are the key properties of 7-(oxiran-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
7-(oxiran-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 248.21 g/mol, XLogP of -0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxiran-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 64576118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).