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

C13H13F3N4 — CID 83966868

IUPAC3-[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]aniline
SMILESNc1cccc(-c2nc3n(n2)CCCC3C(F)(F)F)c1
InChIInChI=1S/C13H13F3N4/c14-13(15,16)10-5-2-6-20-12(10)18-11(19-20)8-3-1-4-9(17)7-8/h1,3-4,7,10H,2,5-6,17H2
InChIKeyOAQISRZOFZAPKW-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.97
Rot. Bonds1

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

3-[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]aniline (PubChem CID 83966868) has the molecular formula C13H13F3N4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 3-[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]aniline.

Molecular Properties

Compound Name3-[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]aniline
PubChem CID83966868
Molecular FormulaC13H13F3N4
Molecular Weight282.27 g/mol
Exact Mass282.11
IUPAC Name3-[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]aniline
SMILESNc1cccc(-c2nc3n(n2)CCCC3C(F)(F)F)c1
InChIInChI=1S/C13H13F3N4/c14-13(15,16)10-5-2-6-20-12(10)18-11(19-20)8-3-1-4-9(17)7-8/h1,3-4,7,10H,2,5-6,17H2
InChIKeyOAQISRZOFZAPKW-UHFFFAOYSA-N
XLogP2.97
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine
CID 117128435
3-(8-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid
CID 117158357
2-(3-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine
CID 83965478
3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline
CID 157017173
3-[8-(hydroxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenol
CID 117157535
2-(3-aminophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid
CID 82567820
8-methyl-2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 117158236
[4-(8-fluoro-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]methanamine
CID 83966866
4-(8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid
CID 117127940
2-(2-methylpropoxy)-5-(8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)aniline
CID 83966772
7-methyl-2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 117157015
3-[4-(trifluoromethyl)pyrimidin-2-yl]aniline
CID 63319315

Frequently Asked Questions

What is the IUPAC name of 3-[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]aniline?
The IUPAC name of 3-[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]aniline (CID 83966868) is 3-[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]aniline.
What is the SMILES notation for 3-[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]aniline?
The canonical SMILES for 3-[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]aniline is Nc1cccc(-c2nc3n(n2)CCCC3C(F)(F)F)c1.
What is the InChIKey of 3-[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]aniline?
The InChIKey is OAQISRZOFZAPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4/c14-13(15,16)10-5-2-6-20-12(10)18-11(19-20)8-3-1-4-9(17)7-8/h1,3-4,7,10H,2,5-6,17H2.
What are the key properties of 3-[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]aniline?
3-[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]aniline has a molecular weight of 282.27 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]aniline is sourced from PubChem (CID 83966868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).