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

C19H19FN4O — CID 167983423

IUPAC2-fluoro-6-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]methyl]phenol
SMILESOc1c(F)cccc1CNc1ccc(-c2nnc3n2CCCC3)cc1
InChIInChI=1S/C19H19FN4O/c20-16-5-3-4-14(18(16)25)12-21-15-9-7-13(8-10-15)19-23-22-17-6-1-2-11-24(17)19/h3-5,7-10,21,25H,1-2,6,11-12H2
InChIKeyISTIIYPIFYOEPT-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.74
Rot. Bonds4

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

2-fluoro-6-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]methyl]phenol (PubChem CID 167983423) has the molecular formula C19H19FN4O and a molecular weight of 338.39 g/mol. Its IUPAC name is 2-fluoro-6-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]methyl]phenol.

Molecular Properties

Compound Name2-fluoro-6-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]methyl]phenol
PubChem CID167983423
Molecular FormulaC19H19FN4O
Molecular Weight338.39 g/mol
Exact Mass338.15
IUPAC Name2-fluoro-6-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]methyl]phenol
SMILESOc1c(F)cccc1CNc1ccc(-c2nnc3n2CCCC3)cc1
InChIInChI=1S/C19H19FN4O/c20-16-5-3-4-14(18(16)25)12-21-15-9-7-13(8-10-15)19-23-22-17-6-1-2-11-24(17)19/h3-5,7-10,21,25H,1-2,6,11-12H2
InChIKeyISTIIYPIFYOEPT-UHFFFAOYSA-N
XLogP3.74
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-{3-[(1E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-phenyl-1H-1,2,4-triazol-5-yl}phenol
CID 135419166
(E)-2-(3-(4-fluorostyryl)-1-phenyl-1H-1,2,4-triazol-5-yl)phenol
CID 135419173
Phenol, 2-(5-(diethylamino)-4-phenyl-4H-1,2,4-triazol-3-yl)-
CID 3068015
Phenol, 2-(5-((1-methylethyl)amino)-4-phenyl-4H-1,2,4-triazol-3-yl)-
CID 3068016
Phenol, 2-(5-((4-fluorophenyl)amino)-4-phenyl-4H-1,2,4-triazol-3-yl)-
CID 3068017
Phenol, 2-(5-((4-methylphenyl)amino)-4-phenyl-4H-1,2,4-triazol-3-yl)-
CID 3068019
Phenol, 2-(4-phenyl-5-(2-pyridinylamino)-4H-1,2,4-triazol-3-yl)-
CID 3068024
Phenol, 2-(4-phenyl-5-((4-(4-pyridinyl)butyl)amino)-4H-1,2,4-triazol-3-yl)-
CID 3068025
Phenol, 2-(4-phenyl-5-(1-piperidinylamino)-4H-1,2,4-triazol-3-yl)-
CID 3068026
Phenol, 2-(5-((2,6-dimethyl-1-piperidinyl)amino)-4-phenyl-4H-1,2,4-triazol-3-yl)-
CID 3068027
Phenol, 2-(5-(4-morpholinyl)-4-phenyl-4H-1,2,4-triazol-3-yl)-
CID 3068028
Phenol, 2-(4-phenyl-5-(1-pyrrolidinyl)-4H-1,2,4-triazol-3-yl)-
CID 3068029

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]methyl]phenol?
The IUPAC name of 2-fluoro-6-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]methyl]phenol (CID 167983423) is 2-fluoro-6-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]methyl]phenol.
What is the SMILES notation for 2-fluoro-6-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]methyl]phenol?
The canonical SMILES for 2-fluoro-6-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]methyl]phenol is Oc1c(F)cccc1CNc1ccc(-c2nnc3n2CCCC3)cc1.
What is the InChIKey of 2-fluoro-6-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]methyl]phenol?
The InChIKey is ISTIIYPIFYOEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O/c20-16-5-3-4-14(18(16)25)12-21-15-9-7-13(8-10-15)19-23-22-17-6-1-2-11-24(17)19/h3-5,7-10,21,25H,1-2,6,11-12H2.
What are the key properties of 2-fluoro-6-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]methyl]phenol?
2-fluoro-6-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]methyl]phenol has a molecular weight of 338.39 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]methyl]phenol is sourced from PubChem (CID 167983423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).