[3-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine

C13H13F3N4 — CID 105392205

IUPAC[3-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
SMILESNCC1CCc2nnc(-c3cc(F)c(F)c(F)c3)n2C1
InChIInChI=1S/C13H13F3N4/c14-9-3-8(4-10(15)12(9)16)13-19-18-11-2-1-7(5-17)6-20(11)13/h3-4,7H,1-2,5-6,17H2
InChIKeyFTQCCAQPTGCZEP-UHFFFAOYSA-N
MW282.27 g/mol
LogP1.88
Rot. Bonds2

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

[3-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine (PubChem CID 105392205) has the molecular formula C13H13F3N4 and a molecular weight of 282.27 g/mol. Its IUPAC name is [3-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine.

Molecular Properties

Compound Name[3-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
PubChem CID105392205
Molecular FormulaC13H13F3N4
Molecular Weight282.27 g/mol
Exact Mass282.11
IUPAC Name[3-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
SMILESNCC1CCc2nnc(-c3cc(F)c(F)c(F)c3)n2C1
InChIInChI=1S/C13H13F3N4/c14-9-3-8(4-10(15)12(9)16)13-19-18-11-2-1-7(5-17)6-20(11)13/h3-4,7H,1-2,5-6,17H2
InChIKeyFTQCCAQPTGCZEP-UHFFFAOYSA-N
XLogP1.88
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[3-(2-fluoro-4-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
CID 105392157
[3-(1,3-dihydro-2-benzofuran-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
CID 105392131
[3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
CID 105392236
[6-(aminomethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol
CID 105392067
[3-(3-ethyl-1-methylpyrazol-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
CID 102813277
[3-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
CID 105392032
(3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)methanamine
CID 83865677
[1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 55146596
3-[6-(hydroxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenol
CID 105392004
(3-ethoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine
CID 105392259
3-(3,4-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 81495630
[3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
CID 136702650

Frequently Asked Questions

What is the IUPAC name of [3-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine?
The IUPAC name of [3-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine (CID 105392205) is [3-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine.
What is the SMILES notation for [3-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine?
The canonical SMILES for [3-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine is NCC1CCc2nnc(-c3cc(F)c(F)c(F)c3)n2C1.
What is the InChIKey of [3-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine?
The InChIKey is FTQCCAQPTGCZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4/c14-9-3-8(4-10(15)12(9)16)13-19-18-11-2-1-7(5-17)6-20(11)13/h3-4,7H,1-2,5-6,17H2.
What are the key properties of [3-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine?
[3-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine has a molecular weight of 282.27 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine is sourced from PubChem (CID 105392205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).