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

C14H23F3N4 — CID 81234076

IUPAC3-ethyl-5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine
SMILESCCC(CCN)CCc1nnc2n1CC(C(F)(F)F)CC2
InChIInChI=1S/C14H23F3N4/c1-2-10(7-8-18)3-5-12-19-20-13-6-4-11(9-21(12)13)14(15,16)17/h10-11H,2-9,18H2,1H3
InChIKeyALDCTKQCMULADM-UHFFFAOYSA-N
MW304.36 g/mol
LogP2.71
Rot. Bonds6

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

3-ethyl-5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine (PubChem CID 81234076) has the molecular formula C14H23F3N4 and a molecular weight of 304.36 g/mol. Its IUPAC name is 3-ethyl-5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine.

Molecular Properties

Compound Name3-ethyl-5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine
PubChem CID81234076
Molecular FormulaC14H23F3N4
Molecular Weight304.36 g/mol
Exact Mass304.19
IUPAC Name3-ethyl-5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine
SMILESCCC(CCN)CCc1nnc2n1CC(C(F)(F)F)CC2
InChIInChI=1S/C14H23F3N4/c1-2-10(7-8-18)3-5-12-19-20-13-6-4-11(9-21(12)13)14(15,16)17/h10-11H,2-9,18H2,1H3
InChIKeyALDCTKQCMULADM-UHFFFAOYSA-N
XLogP2.71
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-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 3-ethyl-5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine (CID 81234076) is 3-ethyl-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 3-ethyl-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 3-ethyl-5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine is CCC(CCN)CCc1nnc2n1CC(C(F)(F)F)CC2.
What is the InChIKey of 3-ethyl-5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine?
The InChIKey is ALDCTKQCMULADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N4/c1-2-10(7-8-18)3-5-12-19-20-13-6-4-11(9-21(12)13)14(15,16)17/h10-11H,2-9,18H2,1H3.
What are the key properties of 3-ethyl-5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine?
3-ethyl-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 304.36 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-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 81234076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).