7-methanidyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium

C7H9F3N4 — CID 88613164

IUPAC7-methanidyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium
SMILES[CH2-][NH+]1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C7H9F3N4/c1-13-2-3-14-5(4-13)11-12-6(14)7(8,9)10/h13H,1-4H2
InChIKeyAQRWLDICVGDYBR-UHFFFAOYSA-N
MW206.17 g/mol
LogP-0.51
Rot. Bonds

About 7-methanidyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium

7-methanidyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium (PubChem CID 88613164) has the molecular formula C7H9F3N4 and a molecular weight of 206.17 g/mol. Its IUPAC name is 7-methanidyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium.

Molecular Properties

Compound Name7-methanidyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium
PubChem CID88613164
Molecular FormulaC7H9F3N4
Molecular Weight206.17 g/mol
Exact Mass206.08
IUPAC Name7-methanidyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium
SMILES[CH2-][NH+]1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C7H9F3N4/c1-13-2-3-14-5(4-13)11-12-6(14)7(8,9)10/h13H,1-4H2
InChIKeyAQRWLDICVGDYBR-UHFFFAOYSA-N
XLogP-0.51
TPSA35.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methanidyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium?
The IUPAC name of 7-methanidyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium (CID 88613164) is 7-methanidyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium.
What is the SMILES notation for 7-methanidyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium?
The canonical SMILES for 7-methanidyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium is [CH2-][NH+]1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 7-methanidyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium?
The InChIKey is AQRWLDICVGDYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4/c1-13-2-3-14-5(4-13)11-12-6(14)7(8,9)10/h13H,1-4H2.
What are the key properties of 7-methanidyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium?
7-methanidyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium has a molecular weight of 206.17 g/mol, XLogP of -0.51, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methanidyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium is sourced from PubChem (CID 88613164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).