3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzene-1,2-diol

C15H16N4O2 — CID 61317861

IUPAC3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzene-1,2-diol
SMILESCC(NCc1cccc(O)c1O)c1nnc2ccccn12
InChIInChI=1S/C15H16N4O2/c1-10(15-18-17-13-7-2-3-8-19(13)15)16-9-11-5-4-6-12(20)14(11)21/h2-8,10,16,20-21H,9H2,1H3
InChIKeyVIXFJXOGZGTEQA-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.99
Rot. Bonds4

About 3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzene-1,2-diol

3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzene-1,2-diol (PubChem CID 61317861) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzene-1,2-diol
PubChem CID61317861
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzene-1,2-diol
SMILESCC(NCc1cccc(O)c1O)c1nnc2ccccn12
InChIInChI=1S/C15H16N4O2/c1-10(15-18-17-13-7-2-3-8-19(13)15)16-9-11-5-4-6-12(20)14(11)21/h2-8,10,16,20-21H,9H2,1H3
InChIKeyVIXFJXOGZGTEQA-UHFFFAOYSA-N
XLogP1.99
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenol
CID 61390944
(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
6-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]pyridin-3-ol
CID 79775807
(1R)-N-[(2,4-dimethoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 26697735
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
N-[(4-methoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 43230914
N-[(3-methylfuran-2-yl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 115651754
(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-methyl-1H-imidazol-4-yl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 62749389

Frequently Asked Questions

What is the IUPAC name of 3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzene-1,2-diol (CID 61317861) is 3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzene-1,2-diol is CC(NCc1cccc(O)c1O)c1nnc2ccccn12.
What is the InChIKey of 3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzene-1,2-diol?
The InChIKey is VIXFJXOGZGTEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-10(15-18-17-13-7-2-3-8-19(13)15)16-9-11-5-4-6-12(20)14(11)21/h2-8,10,16,20-21H,9H2,1H3.
What are the key properties of 3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzene-1,2-diol?
3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzene-1,2-diol has a molecular weight of 284.32 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzene-1,2-diol is sourced from PubChem (CID 61317861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).