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

C12H19F3N4 — CID 81250491

IUPAC5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine
SMILESNCCCCCc1nnc2n1CC(C(F)(F)F)CC2
InChIInChI=1S/C12H19F3N4/c13-12(14,15)9-5-6-11-18-17-10(19(11)8-9)4-2-1-3-7-16/h9H,1-8,16H2
InChIKeyHGXZJIMFVCAEPI-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.07
Rot. Bonds5

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

5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine (PubChem CID 81250491) has the molecular formula C12H19F3N4 and a molecular weight of 276.31 g/mol. Its IUPAC name is 5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine.

Molecular Properties

Compound Name5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine
PubChem CID81250491
Molecular FormulaC12H19F3N4
Molecular Weight276.31 g/mol
Exact Mass276.16
IUPAC Name5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine
SMILESNCCCCCc1nnc2n1CC(C(F)(F)F)CC2
InChIInChI=1S/C12H19F3N4/c13-12(14,15)9-5-6-11-18-17-10(19(11)8-9)4-2-1-3-7-16/h9H,1-8,16H2
InChIKeyHGXZJIMFVCAEPI-UHFFFAOYSA-N
XLogP2.07
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine?
The IUPAC name of 5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine (CID 81250491) is 5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine.
What is the SMILES notation for 5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine?
The canonical SMILES for 5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine is NCCCCCc1nnc2n1CC(C(F)(F)F)CC2.
What is the InChIKey of 5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine?
The InChIKey is HGXZJIMFVCAEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4/c13-12(14,15)9-5-6-11-18-17-10(19(11)8-9)4-2-1-3-7-16/h9H,1-8,16H2.
What are the key properties of 5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine?
5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine has a molecular weight of 276.31 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine is sourced from PubChem (CID 81250491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).