8-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

C11H17F3N4O — CID 103217891

IUPAC8-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(C)C1NCCn2c(COCC(F)(F)F)nnc21
InChIInChI=1S/C11H17F3N4O/c1-7(2)9-10-17-16-8(18(10)4-3-15-9)5-19-6-11(12,13)14/h7,9,15H,3-6H2,1-2H3
InChIKeySNBUPTDZWMJIAT-UHFFFAOYSA-N
MW278.28 g/mol
LogP1.66
Rot. Bonds4

About 8-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

8-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 103217891) has the molecular formula C11H17F3N4O and a molecular weight of 278.28 g/mol. Its IUPAC name is 8-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name8-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID103217891
Molecular FormulaC11H17F3N4O
Molecular Weight278.28 g/mol
Exact Mass278.14
IUPAC Name8-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(C)C1NCCn2c(COCC(F)(F)F)nnc21
InChIInChI=1S/C11H17F3N4O/c1-7(2)9-10-17-16-8(18(10)4-3-15-9)5-19-6-11(12,13)14/h7,9,15H,3-6H2,1-2H3
InChIKeySNBUPTDZWMJIAT-UHFFFAOYSA-N
XLogP1.66
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-{5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl}ethan-1-amine
CID 96850208
(2S)-2-{5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl}pyrrolidine dihydrochloride
CID 155973468
(2R)-2-{5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl}pyrrolidine dihydrochloride
CID 155973738
1-methoxy-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butan-2-amine
CID 110210749
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
2,5-dimethyl-N-[(3R)-oxolan-3-yl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-diazinan-4-amine
CID 132104401
(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol
CID 153311225
(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol;dihydrochloride
CID 153311268
1-(5,6,7,8-Tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethyl 2,2,2-trifluoroacetate
CID 153525659
1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol;dihydrochloride
CID 155173320
1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol
CID 155173321

Frequently Asked Questions

What is the IUPAC name of 8-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 8-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (CID 103217891) is 8-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 8-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 8-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is CC(C)C1NCCn2c(COCC(F)(F)F)nnc21.
What is the InChIKey of 8-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is SNBUPTDZWMJIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O/c1-7(2)9-10-17-16-8(18(10)4-3-15-9)5-19-6-11(12,13)14/h7,9,15H,3-6H2,1-2H3.
What are the key properties of 8-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
8-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 278.28 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 103217891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).