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

C13H13F3N4O — CID 81253749

IUPAC2-amino-5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenol
SMILESNc1ccc(-c2nnc3n2CC(C(F)(F)F)CC3)cc1O
InChIInChI=1S/C13H13F3N4O/c14-13(15,16)8-2-4-11-18-19-12(20(11)6-8)7-1-3-9(17)10(21)5-7/h1,3,5,8,21H,2,4,6,17H2
InChIKeyAXOKJLTWWHPLJW-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.36
Rot. Bonds1

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

2-amino-5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenol (PubChem CID 81253749) has the molecular formula C13H13F3N4O and a molecular weight of 298.27 g/mol. Its IUPAC name is 2-amino-5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenol.

Molecular Properties

Compound Name2-amino-5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenol
PubChem CID81253749
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name2-amino-5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenol
SMILESNc1ccc(-c2nnc3n2CC(C(F)(F)F)CC3)cc1O
InChIInChI=1S/C13H13F3N4O/c14-13(15,16)8-2-4-11-18-19-12(20(11)6-8)7-1-3-9(17)10(21)5-7/h1,3,5,8,21H,2,4,6,17H2
InChIKeyAXOKJLTWWHPLJW-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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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenol?
The IUPAC name of 2-amino-5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenol (CID 81253749) is 2-amino-5-[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-5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenol?
The canonical SMILES for 2-amino-5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenol is Nc1ccc(-c2nnc3n2CC(C(F)(F)F)CC3)cc1O.
What is the InChIKey of 2-amino-5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenol?
The InChIKey is AXOKJLTWWHPLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O/c14-13(15,16)8-2-4-11-18-19-12(20(11)6-8)7-1-3-9(17)10(21)5-7/h1,3,5,8,21H,2,4,6,17H2.
What are the key properties of 2-amino-5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenol?
2-amino-5-[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-5-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenol is sourced from PubChem (CID 81253749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).