2-bromo-6-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenol

C15H15BrN4O — CID 61390944

IUPAC2-bromo-6-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenol
SMILESCC(NCc1cccc(Br)c1O)c1nnc2ccccn12
InChIInChI=1S/C15H15BrN4O/c1-10(15-19-18-13-7-2-3-8-20(13)15)17-9-11-5-4-6-12(16)14(11)21/h2-8,10,17,21H,9H2,1H3
InChIKeyOIPMMUAKGBQNMM-UHFFFAOYSA-N
MW347.22 g/mol
LogP3.05
Rot. Bonds4

About 2-bromo-6-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenol

2-bromo-6-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenol (PubChem CID 61390944) has the molecular formula C15H15BrN4O and a molecular weight of 347.22 g/mol. Its IUPAC name is 2-bromo-6-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenol
PubChem CID61390944
Molecular FormulaC15H15BrN4O
Molecular Weight347.22 g/mol
Exact Mass346.04
IUPAC Name2-bromo-6-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenol
SMILESCC(NCc1cccc(Br)c1O)c1nnc2ccccn12
InChIInChI=1S/C15H15BrN4O/c1-10(15-19-18-13-7-2-3-8-20(13)15)17-9-11-5-4-6-12(16)14(11)21/h2-8,10,17,21H,9H2,1H3
InChIKeyOIPMMUAKGBQNMM-UHFFFAOYSA-N
XLogP3.05
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 53.05
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

3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzene-1,2-diol
CID 61317861
(1R)-N-[(2-chlorophenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 26697737
3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenol
CID 43230942
(1R)-N-[(2,4-dimethoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 26697735
6-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]pyridin-3-ol
CID 79775807
N-[(5-bromo-3-pyridinyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 104578543
(1S)-N-[(3,4-dimethoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 26697749
1-pyrrolidin-1-yl-2-[2-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenoxy]ethanone
CID 119164166
N-[(5-ethylfuran-2-yl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 62345446
N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-yn-1-amine
CID 60720945
2-(2-bromo-4,5-diethoxyphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 134030779
N-[(4-methoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 43230914

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenol?
The IUPAC name of 2-bromo-6-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenol (CID 61390944) is 2-bromo-6-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenol.
What is the SMILES notation for 2-bromo-6-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenol?
The canonical SMILES for 2-bromo-6-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenol is CC(NCc1cccc(Br)c1O)c1nnc2ccccn12.
What is the InChIKey of 2-bromo-6-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenol?
The InChIKey is OIPMMUAKGBQNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O/c1-10(15-19-18-13-7-2-3-8-20(13)15)17-9-11-5-4-6-12(16)14(11)21/h2-8,10,17,21H,9H2,1H3.
What are the key properties of 2-bromo-6-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenol?
2-bromo-6-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenol has a molecular weight of 347.22 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenol is sourced from PubChem (CID 61390944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).