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

C13H13F3N4O — CID 136712851

IUPAC2-amino-6-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenol
SMILESNc1cccc(-c2nnc3n2CC(C(F)(F)F)CC3)c1O
InChIInChI=1S/C13H13F3N4O/c14-13(15,16)7-4-5-10-18-19-12(20(10)6-7)8-2-1-3-9(17)11(8)21/h1-3,7,21H,4-6,17H2
InChIKeyJFSMYHBENNJXNA-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.36
Rot. Bonds1

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

2-amino-6-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenol (PubChem CID 136712851) has the molecular formula C13H13F3N4O and a molecular weight of 298.27 g/mol. Its IUPAC name is 2-amino-6-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenol.

Molecular Properties

Compound Name2-amino-6-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenol
PubChem CID136712851
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name2-amino-6-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenol
SMILESNc1cccc(-c2nnc3n2CC(C(F)(F)F)CC3)c1O
InChIInChI=1S/C13H13F3N4O/c14-13(15,16)7-4-5-10-18-19-12(20(10)6-7)8-2-1-3-9(17)11(8)21/h1-3,7,21H,4-6,17H2
InChIKeyJFSMYHBENNJXNA-UHFFFAOYSA-N
XLogP2.36
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenol
CID 81253749
5-Amino-2-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenol
CID 136299139
2-[6-(Aminomethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-fluorophenol
CID 136702654
2-[7-(Aminomethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-fluorophenol
CID 136702660
2-Amino-6-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenol
CID 136712639
2-[6-(Aminomethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-5-fluorophenol
CID 136790094
2-[6-(Aminomethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-fluorophenol
CID 136790095
2-[7-(Aminomethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-5-fluorophenol
CID 136790096
2-[7-(Aminomethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-fluorophenol
CID 136790097
2-Fluoro-6-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]methyl]phenol
CID 167983423
2-Amino-5-(4,5-dimethyl-4h-1,2,4-triazol-3-yl)phenol
CID 61351601
2-Amino-5-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)phenol
CID 61361160

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenol?
The IUPAC name of 2-amino-6-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenol (CID 136712851) is 2-amino-6-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenol.
What is the SMILES notation for 2-amino-6-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenol?
The canonical SMILES for 2-amino-6-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenol is Nc1cccc(-c2nnc3n2CC(C(F)(F)F)CC3)c1O.
What is the InChIKey of 2-amino-6-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenol?
The InChIKey is JFSMYHBENNJXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O/c14-13(15,16)7-4-5-10-18-19-12(20(10)6-7)8-2-1-3-9(17)11(8)21/h1-3,7,21H,4-6,17H2.
What are the key properties of 2-amino-6-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenol?
2-amino-6-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenol has a molecular weight of 298.27 g/mol, XLogP of 2.36, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenol is sourced from PubChem (CID 136712851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).