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

C6H8ClF3N4 — CID 57431052

IUPAC3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium chloride
SMILESFC(F)(F)c1nnc2n1CC[NH2+]C2.[Cl-]
InChIInChI=1S/C6H7F3N4.ClH/c7-6(8,9)5-12-11-4-3-10-1-2-13(4)5;/h10H,1-3H2;1H
InChIKeyAQCSCRYRCRORET-UHFFFAOYSA-N
MW228.60 g/mol
LogP-3.62
Rot. Bonds

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

3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium chloride (PubChem CID 57431052) has the molecular formula C6H8ClF3N4 and a molecular weight of 228.60 g/mol. Its IUPAC name is 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium chloride.

Molecular Properties

Compound Name3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium chloride
PubChem CID57431052
Molecular FormulaC6H8ClF3N4
Molecular Weight228.60 g/mol
Exact Mass228.04
IUPAC Name3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium chloride
SMILESFC(F)(F)c1nnc2n1CC[NH2+]C2.[Cl-]
InChIInChI=1S/C6H7F3N4.ClH/c7-6(8,9)5-12-11-4-3-10-1-2-13(4)5;/h10H,1-3H2;1H
InChIKeyAQCSCRYRCRORET-UHFFFAOYSA-N
XLogP-3.62
TPSA47.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.60
LogP ≤ 5-3.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium chloride?
The IUPAC name of 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium chloride (CID 57431052) is 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium chloride.
What is the SMILES notation for 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium chloride?
The canonical SMILES for 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium chloride is FC(F)(F)c1nnc2n1CC[NH2+]C2.[Cl-].
What is the InChIKey of 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium chloride?
The InChIKey is AQCSCRYRCRORET-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4.ClH/c7-6(8,9)5-12-11-4-3-10-1-2-13(4)5;/h10H,1-3H2;1H.
What are the key properties of 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium chloride?
3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium chloride has a molecular weight of 228.60 g/mol, XLogP of -3.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium chloride is sourced from PubChem (CID 57431052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).