(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine

C16H19F3N4O — CID 97089786

IUPAC(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
SMILESC[C@H](NCc1cccc(OC(F)(F)F)c1)c1nnc2n1CCCC2
InChIInChI=1S/C16H19F3N4O/c1-11(15-22-21-14-7-2-3-8-23(14)15)20-10-12-5-4-6-13(9-12)24-16(17,18)19/h4-6,9,11,20H,2-3,7-8,10H2,1H3/t11-/m0/s1
InChIKeySHWPHXOHYQPOIL-NSHDSACASA-N
MW340.35 g/mol
LogP3.36
Rot. Bonds5

About (1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine

(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine (PubChem CID 97089786) has the molecular formula C16H19F3N4O and a molecular weight of 340.35 g/mol. Its IUPAC name is (1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
PubChem CID97089786
Molecular FormulaC16H19F3N4O
Molecular Weight340.35 g/mol
Exact Mass340.15
IUPAC Name(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
SMILESC[C@H](NCc1cccc(OC(F)(F)F)c1)c1nnc2n1CCCC2
InChIInChI=1S/C16H19F3N4O/c1-11(15-22-21-14-7-2-3-8-23(14)15)20-10-12-5-4-6-13(9-12)24-16(17,18)19/h4-6,9,11,20H,2-3,7-8,10H2,1H3/t11-/m0/s1
InChIKeySHWPHXOHYQPOIL-NSHDSACASA-N
XLogP3.36
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine?
The IUPAC name of (1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine (CID 97089786) is (1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for (1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine?
The canonical SMILES for (1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine is C[C@H](NCc1cccc(OC(F)(F)F)c1)c1nnc2n1CCCC2.
What is the InChIKey of (1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine?
The InChIKey is SHWPHXOHYQPOIL-NSHDSACASA-N. The full InChI is InChI=1S/C16H19F3N4O/c1-11(15-22-21-14-7-2-3-8-23(14)15)20-10-12-5-4-6-13(9-12)24-16(17,18)19/h4-6,9,11,20H,2-3,7-8,10H2,1H3/t11-/m0/s1.
What are the key properties of (1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine?
(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine has a molecular weight of 340.35 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 97089786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).