N-(thiophen-2-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine

C13H14N4S — CID 28656331

IUPACN-(thiophen-2-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
SMILESc1csc(CNCCc2nnc3ccccn23)c1
InChIInChI=1S/C13H14N4S/c1-2-8-17-12(5-1)15-16-13(17)6-7-14-10-11-4-3-9-18-11/h1-5,8-9,14H,6-7,10H2
InChIKeyJQJXIPHTDBVVQW-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.12
Rot. Bonds5

About N-(thiophen-2-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine

N-(thiophen-2-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (PubChem CID 28656331) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is N-(thiophen-2-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine.

Molecular Properties

Compound NameN-(thiophen-2-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
PubChem CID28656331
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC NameN-(thiophen-2-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
SMILESc1csc(CNCCc2nnc3ccccn23)c1
InChIInChI=1S/C13H14N4S/c1-2-8-17-12(5-1)15-16-13(17)6-7-14-10-11-4-3-9-18-11/h1-5,8-9,14H,6-7,10H2
InChIKeyJQJXIPHTDBVVQW-UHFFFAOYSA-N
XLogP2.12
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.12
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
2-methyl-1-(2-thiophen-2-ylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111766431
1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111673427
2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzonitrile
CID 103605630
N-[(3-methylphenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 28656281
1-ethyl-3-(2-thiophen-2-ylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015633
2-[(2-thiophen-2-ylethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 47010953
1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015664
N-[(3-propan-2-ylimidazol-4-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 66129679
2-[4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]triazol-1-yl]ethanol
CID 66269970
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

Frequently Asked Questions

What is the IUPAC name of N-(thiophen-2-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The IUPAC name of N-(thiophen-2-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (CID 28656331) is N-(thiophen-2-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine.
What is the SMILES notation for N-(thiophen-2-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The canonical SMILES for N-(thiophen-2-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine is c1csc(CNCCc2nnc3ccccn23)c1.
What is the InChIKey of N-(thiophen-2-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The InChIKey is JQJXIPHTDBVVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-2-8-17-12(5-1)15-16-13(17)6-7-14-10-11-4-3-9-18-11/h1-5,8-9,14H,6-7,10H2.
What are the key properties of N-(thiophen-2-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
N-(thiophen-2-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine has a molecular weight of 258.35 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiophen-2-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine is sourced from PubChem (CID 28656331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).