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

C6H9FN4 — CID 59543023

IUPAC3-fluoro-7-methanidyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium
SMILES[CH2-][NH+]1CCn2c(F)nnc2C1
InChIInChI=1S/C6H9FN4/c1-10-2-3-11-5(4-10)8-9-6(11)7/h10H,1-4H2
InChIKeyQEAONGSFVNZRFK-UHFFFAOYSA-N
MW156.16 g/mol
LogP-1.39
Rot. Bonds

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

3-fluoro-7-methanidyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium (PubChem CID 59543023) has the molecular formula C6H9FN4 and a molecular weight of 156.16 g/mol. Its IUPAC name is 3-fluoro-7-methanidyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium.

Molecular Properties

Compound Name3-fluoro-7-methanidyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium
PubChem CID59543023
Molecular FormulaC6H9FN4
Molecular Weight156.16 g/mol
Exact Mass156.08
IUPAC Name3-fluoro-7-methanidyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium
SMILES[CH2-][NH+]1CCn2c(F)nnc2C1
InChIInChI=1S/C6H9FN4/c1-10-2-3-11-5(4-10)8-9-6(11)7/h10H,1-4H2
InChIKeyQEAONGSFVNZRFK-UHFFFAOYSA-N
XLogP-1.39
TPSA35.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.16
LogP ≤ 5-1.39
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 3-fluoro-7-methanidyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium?
The IUPAC name of 3-fluoro-7-methanidyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium (CID 59543023) is 3-fluoro-7-methanidyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium.
What is the SMILES notation for 3-fluoro-7-methanidyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium?
The canonical SMILES for 3-fluoro-7-methanidyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium is [CH2-][NH+]1CCn2c(F)nnc2C1.
What is the InChIKey of 3-fluoro-7-methanidyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium?
The InChIKey is QEAONGSFVNZRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FN4/c1-10-2-3-11-5(4-10)8-9-6(11)7/h10H,1-4H2.
What are the key properties of 3-fluoro-7-methanidyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium?
3-fluoro-7-methanidyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium has a molecular weight of 156.16 g/mol, XLogP of -1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-methanidyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium is sourced from PubChem (CID 59543023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).