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

C16H25IN6O — CID 111136494

IUPAC1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)NCCc1nnc2ccccn12.I
InChIInChI=1S/C16H24N6O.HI/c1-2-17-16(19-12-13-6-5-11-23-13)18-9-8-15-21-20-14-7-3-4-10-22(14)15;/h3-4,7,10,13H,2,5-6,8-9,11-12H2,1H3,(H2,17,18,19);1H
InChIKeySQKIOBVMNIGNBA-UHFFFAOYSA-N
MW444.32 g/mol
LogP1.62
Rot. Bonds6

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

1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111136494) has the molecular formula C16H25IN6O and a molecular weight of 444.32 g/mol. Its IUPAC name is 1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
PubChem CID111136494
Molecular FormulaC16H25IN6O
Molecular Weight444.32 g/mol
Exact Mass444.11
IUPAC Name1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)NCCc1nnc2ccccn12.I
InChIInChI=1S/C16H24N6O.HI/c1-2-17-16(19-12-13-6-5-11-23-13)18-9-8-15-21-20-14-7-3-4-10-22(14)15;/h3-4,7,10,13H,2,5-6,8-9,11-12H2,1H3,(H2,17,18,19);1H
InChIKeySQKIOBVMNIGNBA-UHFFFAOYSA-N
XLogP1.62
TPSA75.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 51.62
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-([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
2-(2-cycloheptyloxyethyl)-1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111575642
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111767173
1-ethyl-2-(3-methoxypropyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 110975960
1-ethyl-2-hexyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111160612
1-ethyl-2-(oxolan-2-ylmethyl)-3-(3-phenylpropyl)guanidine
CID 111137405
1-ethyl-2-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111138957
1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014738
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-(3-pyrazol-1-ylpropyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111904388
1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111760194
1,3-diethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 110914504

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide (CID 111136494) is 1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCO1)NCCc1nnc2ccccn12.I.
What is the InChIKey of 1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is SQKIOBVMNIGNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O.HI/c1-2-17-16(19-12-13-6-5-11-23-13)18-9-8-15-21-20-14-7-3-4-10-22(14)15;/h3-4,7,10,13H,2,5-6,8-9,11-12H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 444.32 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111136494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).