[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine;dihydrochloride

C8H13Cl2F3N4 — CID 119106377

IUPAC[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine;dihydrochloride
SMILESCl.Cl.NCc1nnc2n1CCC(C(F)(F)F)C2
InChIInChI=1S/C8H11F3N4.2ClH/c9-8(10,11)5-1-2-15-6(3-5)13-14-7(15)4-12;;/h5H,1-4,12H2;2*1H
InChIKeyVGEJLQFXTVVVIX-UHFFFAOYSA-N
MW293.12 g/mol
LogP1.71
Rot. Bonds1

About [7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine;dihydrochloride

[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine;dihydrochloride (PubChem CID 119106377) has the molecular formula C8H13Cl2F3N4 and a molecular weight of 293.12 g/mol. Its IUPAC name is [7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine;dihydrochloride
PubChem CID119106377
Molecular FormulaC8H13Cl2F3N4
Molecular Weight293.12 g/mol
Exact Mass292.05
IUPAC Name[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine;dihydrochloride
SMILESCl.Cl.NCc1nnc2n1CCC(C(F)(F)F)C2
InChIInChI=1S/C8H11F3N4.2ClH/c9-8(10,11)5-1-2-15-6(3-5)13-14-7(15)4-12;;/h5H,1-4,12H2;2*1H
InChIKeyVGEJLQFXTVVVIX-UHFFFAOYSA-N
XLogP1.71
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.12
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine;dihydrochloride?
The IUPAC name of [7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine;dihydrochloride (CID 119106377) is [7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine;dihydrochloride.
What is the SMILES notation for [7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine;dihydrochloride?
The canonical SMILES for [7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine;dihydrochloride is Cl.Cl.NCc1nnc2n1CCC(C(F)(F)F)C2.
What is the InChIKey of [7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine;dihydrochloride?
The InChIKey is VGEJLQFXTVVVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4.2ClH/c9-8(10,11)5-1-2-15-6(3-5)13-14-7(15)4-12;;/h5H,1-4,12H2;2*1H.
What are the key properties of [7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine;dihydrochloride?
[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine;dihydrochloride has a molecular weight of 293.12 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine;dihydrochloride is sourced from PubChem (CID 119106377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).