4-[5-(azepan-1-yl)triazolo[4,5-b]pyridin-3-yl]phenol

C17H19N5O — CID 57400282

IUPAC4-[5-(azepan-1-yl)triazolo[4,5-b]pyridin-3-yl]phenol
SMILESOc1ccc(-n2nnc3ccc(N4CCCCCC4)nc32)cc1
InChIInChI=1S/C17H19N5O/c23-14-7-5-13(6-8-14)22-17-15(19-20-22)9-10-16(18-17)21-11-3-1-2-4-12-21/h5-10,23H,1-4,11-12H2
InChIKeyZBAFTFGHRVBTKV-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.90
Rot. Bonds2

About 4-[5-(azepan-1-yl)triazolo[4,5-b]pyridin-3-yl]phenol

4-[5-(azepan-1-yl)triazolo[4,5-b]pyridin-3-yl]phenol (PubChem CID 57400282) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-[5-(azepan-1-yl)triazolo[4,5-b]pyridin-3-yl]phenol.

Molecular Properties

Compound Name4-[5-(azepan-1-yl)triazolo[4,5-b]pyridin-3-yl]phenol
PubChem CID57400282
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name4-[5-(azepan-1-yl)triazolo[4,5-b]pyridin-3-yl]phenol
SMILESOc1ccc(-n2nnc3ccc(N4CCCCCC4)nc32)cc1
InChIInChI=1S/C17H19N5O/c23-14-7-5-13(6-8-14)22-17-15(19-20-22)9-10-16(18-17)21-11-3-1-2-4-12-21/h5-10,23H,1-4,11-12H2
InChIKeyZBAFTFGHRVBTKV-UHFFFAOYSA-N
XLogP2.90
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(azepan-1-yl)triazolo[4,5-b]pyridin-3-yl]phenol?
The IUPAC name of 4-[5-(azepan-1-yl)triazolo[4,5-b]pyridin-3-yl]phenol (CID 57400282) is 4-[5-(azepan-1-yl)triazolo[4,5-b]pyridin-3-yl]phenol.
What is the SMILES notation for 4-[5-(azepan-1-yl)triazolo[4,5-b]pyridin-3-yl]phenol?
The canonical SMILES for 4-[5-(azepan-1-yl)triazolo[4,5-b]pyridin-3-yl]phenol is Oc1ccc(-n2nnc3ccc(N4CCCCCC4)nc32)cc1.
What is the InChIKey of 4-[5-(azepan-1-yl)triazolo[4,5-b]pyridin-3-yl]phenol?
The InChIKey is ZBAFTFGHRVBTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c23-14-7-5-13(6-8-14)22-17-15(19-20-22)9-10-16(18-17)21-11-3-1-2-4-12-21/h5-10,23H,1-4,11-12H2.
What are the key properties of 4-[5-(azepan-1-yl)triazolo[4,5-b]pyridin-3-yl]phenol?
4-[5-(azepan-1-yl)triazolo[4,5-b]pyridin-3-yl]phenol has a molecular weight of 309.37 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(azepan-1-yl)triazolo[4,5-b]pyridin-3-yl]phenol is sourced from PubChem (CID 57400282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).