N'-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboximidamide

C9H13F3N6 — CID 64575439

IUPACN'-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboximidamide
SMILESCC/N=C(\N)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C9H13F3N6/c1-2-14-8(13)17-3-4-18-6(5-17)15-16-7(18)9(10,11)12/h2-5H2,1H3,(H2,13,14)
InChIKeyJGJSKNGEHVKAKT-UHFFFAOYSA-N
MW262.24 g/mol
LogP0.45
Rot. Bonds1

About N'-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboximidamide

N'-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboximidamide (PubChem CID 64575439) has the molecular formula C9H13F3N6 and a molecular weight of 262.24 g/mol. Its IUPAC name is N'-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboximidamide.

Molecular Properties

Compound NameN'-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboximidamide
PubChem CID64575439
Molecular FormulaC9H13F3N6
Molecular Weight262.24 g/mol
Exact Mass262.12
IUPAC NameN'-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboximidamide
SMILESCC/N=C(\N)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C9H13F3N6/c1-2-14-8(13)17-3-4-18-6(5-17)15-16-7(18)9(10,11)12/h2-5H2,1H3,(H2,13,14)
InChIKeyJGJSKNGEHVKAKT-UHFFFAOYSA-N
XLogP0.45
TPSA72.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboximidamide?
The IUPAC name of N'-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboximidamide (CID 64575439) is N'-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboximidamide.
What is the SMILES notation for N'-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboximidamide?
The canonical SMILES for N'-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboximidamide is CC/N=C(\N)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of N'-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboximidamide?
The InChIKey is JGJSKNGEHVKAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N6/c1-2-14-8(13)17-3-4-18-6(5-17)15-16-7(18)9(10,11)12/h2-5H2,1H3,(H2,13,14).
What are the key properties of N'-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboximidamide?
N'-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboximidamide has a molecular weight of 262.24 g/mol, XLogP of 0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboximidamide is sourced from PubChem (CID 64575439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).