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

C16H15N5 — CID 103605630

IUPAC2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzonitrile
SMILESN#Cc1ccccc1CNCCc1nnc2ccccn12
InChIInChI=1S/C16H15N5/c17-11-13-5-1-2-6-14(13)12-18-9-8-16-20-19-15-7-3-4-10-21(15)16/h1-7,10,18H,8-9,12H2
InChIKeySOBIPOJPJQZEIH-UHFFFAOYSA-N
MW277.33 g/mol
LogP1.93
Rot. Bonds5

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

2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzonitrile (PubChem CID 103605630) has the molecular formula C16H15N5 and a molecular weight of 277.33 g/mol. Its IUPAC name is 2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzonitrile
PubChem CID103605630
Molecular FormulaC16H15N5
Molecular Weight277.33 g/mol
Exact Mass277.13
IUPAC Name2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzonitrile
SMILESN#Cc1ccccc1CNCCc1nnc2ccccn12
InChIInChI=1S/C16H15N5/c17-11-13-5-1-2-6-14(13)12-18-9-8-16-20-19-15-7-3-4-10-21(15)16/h1-7,10,18H,8-9,12H2
InChIKeySOBIPOJPJQZEIH-UHFFFAOYSA-N
XLogP1.93
TPSA66.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 27657524
N-(thiophen-2-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 28656331
N-[(3-methylphenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 28656281
1-(2-bromophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
CID 28711656
N-[(3-propan-2-ylimidazol-4-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 66129679
5,6-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]pyridazine-4-carbonitrile
CID 31536591
2-[4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]triazol-1-yl]ethanol
CID 66269970
2-[[2-(2,6-dimethylphenyl)ethylamino]methyl]benzonitrile
CID 143173601
N-[(3-propylimidazol-4-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 66134165
2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanol
CID 21265826
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111174889
1-pyrazolo[1,5-a]pyridin-3-yl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
CID 63312006

Frequently Asked Questions

What is the IUPAC name of 2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzonitrile?
The IUPAC name of 2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzonitrile (CID 103605630) is 2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzonitrile is N#Cc1ccccc1CNCCc1nnc2ccccn12.
What is the InChIKey of 2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzonitrile?
The InChIKey is SOBIPOJPJQZEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5/c17-11-13-5-1-2-6-14(13)12-18-9-8-16-20-19-15-7-3-4-10-21(15)16/h1-7,10,18H,8-9,12H2.
What are the key properties of 2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzonitrile?
2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzonitrile has a molecular weight of 277.33 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 103605630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).