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

C12H19F3N4 — CID 104687010

IUPAC4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine
SMILESCC(CCCN)c1nnc2n1CC(C(F)(F)F)CC2
InChIInChI=1S/C12H19F3N4/c1-8(3-2-6-16)11-18-17-10-5-4-9(7-19(10)11)12(13,14)15/h8-9H,2-7,16H2,1H3
InChIKeyNFGRWBARRBCHEK-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.25
Rot. Bonds4

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

4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine (PubChem CID 104687010) has the molecular formula C12H19F3N4 and a molecular weight of 276.31 g/mol. Its IUPAC name is 4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine.

Molecular Properties

Compound Name4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine
PubChem CID104687010
Molecular FormulaC12H19F3N4
Molecular Weight276.31 g/mol
Exact Mass276.16
IUPAC Name4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine
SMILESCC(CCCN)c1nnc2n1CC(C(F)(F)F)CC2
InChIInChI=1S/C12H19F3N4/c1-8(3-2-6-16)11-18-17-10-5-4-9(7-19(10)11)12(13,14)15/h8-9H,2-7,16H2,1H3
InChIKeyNFGRWBARRBCHEK-UHFFFAOYSA-N
XLogP2.25
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine?
The IUPAC name of 4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine (CID 104687010) is 4-[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 4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine?
The canonical SMILES for 4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine is CC(CCCN)c1nnc2n1CC(C(F)(F)F)CC2.
What is the InChIKey of 4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine?
The InChIKey is NFGRWBARRBCHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4/c1-8(3-2-6-16)11-18-17-10-5-4-9(7-19(10)11)12(13,14)15/h8-9H,2-7,16H2,1H3.
What are the key properties of 4-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pentan-1-amine?
4-[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 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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 104687010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).