(6S)-2-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine

C12H19F3N4O — CID 95307653

IUPAC(6S)-2-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
SMILESCCc1nc2n(n1)C[C@@H](NCCOCC(F)(F)F)CC2
InChIInChI=1S/C12H19F3N4O/c1-2-10-17-11-4-3-9(7-19(11)18-10)16-5-6-20-8-12(13,14)15/h9,16H,2-8H2,1H3/t9-/m0/s1
InChIKeyMMRBBDKJIMPXSL-VIFPVBQESA-N
MW292.31 g/mol
LogP1.32
Rot. Bonds6

About (6S)-2-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine

(6S)-2-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (PubChem CID 95307653) has the molecular formula C12H19F3N4O and a molecular weight of 292.31 g/mol. Its IUPAC name is (6S)-2-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine.

Molecular Properties

Compound Name(6S)-2-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
PubChem CID95307653
Molecular FormulaC12H19F3N4O
Molecular Weight292.31 g/mol
Exact Mass292.15
IUPAC Name(6S)-2-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
SMILESCCc1nc2n(n1)C[C@@H](NCCOCC(F)(F)F)CC2
InChIInChI=1S/C12H19F3N4O/c1-2-10-17-11-4-3-9(7-19(11)18-10)16-5-6-20-8-12(13,14)15/h9,16H,2-8H2,1H3/t9-/m0/s1
InChIKeyMMRBBDKJIMPXSL-VIFPVBQESA-N
XLogP1.32
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (6S)-2-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine?
The IUPAC name of (6S)-2-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (CID 95307653) is (6S)-2-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine.
What is the SMILES notation for (6S)-2-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine?
The canonical SMILES for (6S)-2-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine is CCc1nc2n(n1)C[C@@H](NCCOCC(F)(F)F)CC2.
What is the InChIKey of (6S)-2-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine?
The InChIKey is MMRBBDKJIMPXSL-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19F3N4O/c1-2-10-17-11-4-3-9(7-19(11)18-10)16-5-6-20-8-12(13,14)15/h9,16H,2-8H2,1H3/t9-/m0/s1.
What are the key properties of (6S)-2-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine?
(6S)-2-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine has a molecular weight of 292.31 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine is sourced from PubChem (CID 95307653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).