1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide

C19H27IN6S — CID 111673427

IUPAC1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Cc1cccs1)NCCc1nnc2ccccn12.I
InChIInChI=1S/C19H26N6S.HI/c1-3-20-19(22-14-15(2)13-16-7-6-12-26-16)21-10-9-18-24-23-17-8-4-5-11-25(17)18;/h4-8,11-12,15H,3,9-10,13-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyNTQSIKLQZHJHFW-UHFFFAOYSA-N
MW498.44 g/mol
LogP3.39
Rot. Bonds8

About 1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111673427) has the molecular formula C19H27IN6S and a molecular weight of 498.44 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
PubChem CID111673427
Molecular FormulaC19H27IN6S
Molecular Weight498.44 g/mol
Exact Mass498.11
IUPAC Name1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Cc1cccs1)NCCc1nnc2ccccn12.I
InChIInChI=1S/C19H26N6S.HI/c1-3-20-19(22-14-15(2)13-16-7-6-12-26-16)21-10-9-18-24-23-17-8-4-5-11-25(17)18;/h4-8,11-12,15H,3,9-10,13-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyNTQSIKLQZHJHFW-UHFFFAOYSA-N
XLogP3.39
TPSA66.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.44
LogP ≤ 53.39
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(2-thiophen-2-ylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015633
1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111284240
1,3-diethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111465195
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
1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111936232
1-ethyl-2-(4-methylpentyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111942395
1,3-diethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 110914504
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-[(1-thiophen-2-ylcyclohexyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111637218
1-ethyl-2-hexyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111160612
1-ethyl-2-(7-methyloctyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111204778
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111304407

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 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) is 1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)Cc1cccs1)NCCc1nnc2ccccn12.I.
What is the InChIKey of 1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is NTQSIKLQZHJHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6S.HI/c1-3-20-19(22-14-15(2)13-16-7-6-12-26-16)21-10-9-18-24-23-17-8-4-5-11-25(17)18;/h4-8,11-12,15H,3,9-10,13-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 498.44 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111673427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).