1-ethyl-3-(2-thiophen-3-ylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

C17H22N6S — CID 111703534

IUPAC1-ethyl-3-(2-thiophen-3-ylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCC(C)c1ccsc1
InChIInChI=1S/C17H22N6S/c1-3-18-17(19-10-13(2)14-7-9-24-12-14)20-11-16-22-21-15-6-4-5-8-23(15)16/h4-9,12-13H,3,10-11H2,1-2H3,(H2,18,19,20)
InChIKeyZNPUHSNJNIOPHF-UHFFFAOYSA-N
MW342.47 g/mol
LogP2.65
Rot. Bonds6

About 1-ethyl-3-(2-thiophen-3-ylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

1-ethyl-3-(2-thiophen-3-ylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111703534) has the molecular formula C17H22N6S and a molecular weight of 342.47 g/mol. Its IUPAC name is 1-ethyl-3-(2-thiophen-3-ylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-thiophen-3-ylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
PubChem CID111703534
Molecular FormulaC17H22N6S
Molecular Weight342.47 g/mol
Exact Mass342.16
IUPAC Name1-ethyl-3-(2-thiophen-3-ylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCC(C)c1ccsc1
InChIInChI=1S/C17H22N6S/c1-3-18-17(19-10-13(2)14-7-9-24-12-14)20-11-16-22-21-15-6-4-5-8-23(15)16/h4-9,12-13H,3,10-11H2,1-2H3,(H2,18,19,20)
InChIKeyZNPUHSNJNIOPHF-UHFFFAOYSA-N
XLogP2.65
TPSA66.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013665
1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013664
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704837
1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014977
1-ethyl-3-(2-methoxy-2-phenylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013203
1-ethyl-3-[2-(4-methylphenoxy)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111787837
1-ethyl-3-(2-methyl-3-phenylmethoxypropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013575
1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015771
N-[2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111015641
1-ethyl-3-(1-phenylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 110949637
1-[2-[benzyl(methyl)amino]propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111780186
1-ethyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016050

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-thiophen-3-ylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-(2-thiophen-3-ylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111703534) is 1-ethyl-3-(2-thiophen-3-ylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-(2-thiophen-3-ylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-(2-thiophen-3-ylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is CCN/C(=N\Cc1nnc2ccccn12)NCC(C)c1ccsc1.
What is the InChIKey of 1-ethyl-3-(2-thiophen-3-ylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The InChIKey is ZNPUHSNJNIOPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6S/c1-3-18-17(19-10-13(2)14-7-9-24-12-14)20-11-16-22-21-15-6-4-5-8-23(15)16/h4-9,12-13H,3,10-11H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-(2-thiophen-3-ylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
1-ethyl-3-(2-thiophen-3-ylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 342.47 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-thiophen-3-ylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111703534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).