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

C19H31IN6S — CID 111997766

IUPAC1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1nnc2ccccn12)NC1CCCC(SCC)C1.I
InChIInChI=1S/C19H30N6S.HI/c1-3-20-19(22-15-8-7-9-16(14-15)26-4-2)21-12-11-18-24-23-17-10-5-6-13-25(17)18;/h5-6,10,13,15-16H,3-4,7-9,11-12,14H2,1-2H3,(H2,20,21,22);1H
InChIKeyFNVMKYHDAFOLGR-UHFFFAOYSA-N
MW502.47 g/mol
LogP3.51
Rot. Bonds7

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

1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111997766) has the molecular formula C19H31IN6S and a molecular weight of 502.47 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
PubChem CID111997766
Molecular FormulaC19H31IN6S
Molecular Weight502.47 g/mol
Exact Mass502.14
IUPAC Name1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1nnc2ccccn12)NC1CCCC(SCC)C1.I
InChIInChI=1S/C19H30N6S.HI/c1-3-20-19(22-15-8-7-9-16(14-15)26-4-2)21-12-11-18-24-23-17-10-5-6-13-25(17)18;/h5-6,10,13,15-16H,3-4,7-9,11-12,14H2,1-2H3,(H2,20,21,22);1H
InChIKeyFNVMKYHDAFOLGR-UHFFFAOYSA-N
XLogP3.51
TPSA66.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 53.51
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-(3-methylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111995903
1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111996122
3-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide
CID 111993494
1-(3,5-dimethylcyclohexyl)-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111995640
1-ethyl-3-(thian-3-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111997825
1,3-diethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 110914504
1-(4,4-dimethylcyclohexyl)-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111995497
1-ethyl-3-(2-methylcyclopropyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111961001
1-ethyl-3-(1-propylpiperidin-4-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111019257
1-ethyl-3-(1-phenylpiperidin-4-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111992055
1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111995608
2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111995900

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide (CID 111997766) is 1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1nnc2ccccn12)NC1CCCC(SCC)C1.I.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is FNVMKYHDAFOLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6S.HI/c1-3-20-19(22-15-8-7-9-16(14-15)26-4-2)21-12-11-18-24-23-17-10-5-6-13-25(17)18;/h5-6,10,13,15-16H,3-4,7-9,11-12,14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 502.47 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111997766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).