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

C11H17F3N6 — CID 64575634

IUPACN'-(2-methylpropyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboximidamide
SMILESCC(C)C/N=C(\N)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H17F3N6/c1-7(2)5-16-10(15)19-3-4-20-8(6-19)17-18-9(20)11(12,13)14/h7H,3-6H2,1-2H3,(H2,15,16)
InChIKeySMKLYLHCRMFZCF-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.08
Rot. Bonds2

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

N'-(2-methylpropyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboximidamide (PubChem CID 64575634) has the molecular formula C11H17F3N6 and a molecular weight of 290.29 g/mol. Its IUPAC name is N'-(2-methylpropyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboximidamide.

Molecular Properties

Compound NameN'-(2-methylpropyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboximidamide
PubChem CID64575634
Molecular FormulaC11H17F3N6
Molecular Weight290.29 g/mol
Exact Mass290.15
IUPAC NameN'-(2-methylpropyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboximidamide
SMILESCC(C)C/N=C(\N)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H17F3N6/c1-7(2)5-16-10(15)19-3-4-20-8(6-19)17-18-9(20)11(12,13)14/h7H,3-6H2,1-2H3,(H2,15,16)
InChIKeySMKLYLHCRMFZCF-UHFFFAOYSA-N
XLogP1.08
TPSA72.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.08
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'-(2-methylpropyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboximidamide?
The IUPAC name of N'-(2-methylpropyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboximidamide (CID 64575634) is N'-(2-methylpropyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboximidamide.
What is the SMILES notation for N'-(2-methylpropyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboximidamide?
The canonical SMILES for N'-(2-methylpropyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboximidamide is CC(C)C/N=C(\N)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of N'-(2-methylpropyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboximidamide?
The InChIKey is SMKLYLHCRMFZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N6/c1-7(2)5-16-10(15)19-3-4-20-8(6-19)17-18-9(20)11(12,13)14/h7H,3-6H2,1-2H3,(H2,15,16).
What are the key properties of N'-(2-methylpropyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboximidamide?
N'-(2-methylpropyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboximidamide has a molecular weight of 290.29 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methylpropyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboximidamide is sourced from PubChem (CID 64575634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).