2-[4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethanol

C18H16N6O — CID 44533020

IUPAC2-[4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethanol
SMILESOCCc1ccc(Nc2nccc(-c3nnc4ccccn34)n2)cc1
InChIInChI=1S/C18H16N6O/c25-12-9-13-4-6-14(7-5-13)20-18-19-10-8-15(21-18)17-23-22-16-3-1-2-11-24(16)17/h1-8,10-11,25H,9,12H2,(H,19,20,21)
InChIKeyLOFURYWJDOAONN-UHFFFAOYSA-N
MW332.37 g/mol
LogP2.46
Rot. Bonds5

About 2-[4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethanol

2-[4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethanol (PubChem CID 44533020) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is 2-[4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethanol.

Molecular Properties

Compound Name2-[4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethanol
PubChem CID44533020
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name2-[4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethanol
SMILESOCCc1ccc(Nc2nccc(-c3nnc4ccccn34)n2)cc1
InChIInChI=1S/C18H16N6O/c25-12-9-13-4-6-14(7-5-13)20-18-19-10-8-15(21-18)17-23-22-16-3-1-2-11-24(16)17/h1-8,10-11,25H,9,12H2,(H,19,20,21)
InChIKeyLOFURYWJDOAONN-UHFFFAOYSA-N
XLogP2.46
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethanol?
The IUPAC name of 2-[4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethanol (CID 44533020) is 2-[4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethanol.
What is the SMILES notation for 2-[4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethanol?
The canonical SMILES for 2-[4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethanol is OCCc1ccc(Nc2nccc(-c3nnc4ccccn34)n2)cc1.
What is the InChIKey of 2-[4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethanol?
The InChIKey is LOFURYWJDOAONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O/c25-12-9-13-4-6-14(7-5-13)20-18-19-10-8-15(21-18)17-23-22-16-3-1-2-11-24(16)17/h1-8,10-11,25H,9,12H2,(H,19,20,21).
What are the key properties of 2-[4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethanol?
2-[4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethanol has a molecular weight of 332.37 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethanol is sourced from PubChem (CID 44533020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).