2-methyl-1-(2-thiophen-2-ylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine

C17H22N6S — CID 111766431

IUPAC2-methyl-1-(2-thiophen-2-ylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
SMILESC/N=C(/NCCCc1nnc2ccccn12)NCCc1cccs1
InChIInChI=1S/C17H22N6S/c1-18-17(20-11-9-14-6-5-13-24-14)19-10-4-8-16-22-21-15-7-2-3-12-23(15)16/h2-3,5-7,12-13H,4,8-11H2,1H3,(H2,18,19,20)
InChIKeyAMPLUFZOIBTBJF-UHFFFAOYSA-N
MW342.47 g/mol
LogP2.13
Rot. Bonds7

About 2-methyl-1-(2-thiophen-2-ylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine

2-methyl-1-(2-thiophen-2-ylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine (PubChem CID 111766431) has the molecular formula C17H22N6S and a molecular weight of 342.47 g/mol. Its IUPAC name is 2-methyl-1-(2-thiophen-2-ylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-thiophen-2-ylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
PubChem CID111766431
Molecular FormulaC17H22N6S
Molecular Weight342.47 g/mol
Exact Mass342.16
IUPAC Name2-methyl-1-(2-thiophen-2-ylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
SMILESC/N=C(/NCCCc1nnc2ccccn12)NCCc1cccs1
InChIInChI=1S/C17H22N6S/c1-18-17(20-11-9-14-6-5-13-24-14)19-10-4-8-16-22-21-15-7-2-3-12-23(15)16/h2-3,5-7,12-13H,4,8-11H2,1H3,(H2,18,19,20)
InChIKeyAMPLUFZOIBTBJF-UHFFFAOYSA-N
XLogP2.13
TPSA66.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(2-phenylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111760776
2-methyl-1-pentyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111760613
2-methyl-1-nonyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111767825
1-ethyl-3-(2-thiophen-2-ylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015633
2-methyl-1-nonyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111767824
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111764129
1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111764603
2-methyl-1-(2-piperidin-1-ylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111769169
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 109428934
2-methyl-1-(3-phenylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111199575
2-methyl-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474651
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111323288

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-thiophen-2-ylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?
The IUPAC name of 2-methyl-1-(2-thiophen-2-ylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine (CID 111766431) is 2-methyl-1-(2-thiophen-2-ylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-thiophen-2-ylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-thiophen-2-ylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine is C/N=C(/NCCCc1nnc2ccccn12)NCCc1cccs1.
What is the InChIKey of 2-methyl-1-(2-thiophen-2-ylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?
The InChIKey is AMPLUFZOIBTBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6S/c1-18-17(20-11-9-14-6-5-13-24-14)19-10-4-8-16-22-21-15-7-2-3-12-23(15)16/h2-3,5-7,12-13H,4,8-11H2,1H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-(2-thiophen-2-ylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?
2-methyl-1-(2-thiophen-2-ylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine has a molecular weight of 342.47 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-thiophen-2-ylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine is sourced from PubChem (CID 111766431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).