8-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

C12H19F3N4O — CID 103217902

IUPAC8-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCCCC1NCCn2c(CCOCC(F)(F)F)nnc21
InChIInChI=1S/C12H19F3N4O/c1-2-3-9-11-18-17-10(19(11)6-5-16-9)4-7-20-8-12(13,14)15/h9,16H,2-8H2,1H3
InChIKeyLTYYVJNDLQQLTL-UHFFFAOYSA-N
MW292.31 g/mol
LogP1.84
Rot. Bonds6

About 8-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

8-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 103217902) has the molecular formula C12H19F3N4O and a molecular weight of 292.31 g/mol. Its IUPAC name is 8-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name8-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID103217902
Molecular FormulaC12H19F3N4O
Molecular Weight292.31 g/mol
Exact Mass292.15
IUPAC Name8-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCCCC1NCCn2c(CCOCC(F)(F)F)nnc21
InChIInChI=1S/C12H19F3N4O/c1-2-3-9-11-18-17-10(19(11)6-5-16-9)4-7-20-8-12(13,14)15/h9,16H,2-8H2,1H3
InChIKeyLTYYVJNDLQQLTL-UHFFFAOYSA-N
XLogP1.84
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 8-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (CID 103217902) is 8-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 8-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 8-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is CCCC1NCCn2c(CCOCC(F)(F)F)nnc21.
What is the InChIKey of 8-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is LTYYVJNDLQQLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4O/c1-2-3-9-11-18-17-10(19(11)6-5-16-9)4-7-20-8-12(13,14)15/h9,16H,2-8H2,1H3.
What are the key properties of 8-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
8-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 292.31 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 103217902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).