1-ethyl-2-propyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide

C16H31IN6 — CID 111226425

IUPAC1-ethyl-2-propyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
SMILESCCC/N=C(\NCC)NCCCc1nnc2n1CCCCC2.I
InChIInChI=1S/C16H30N6.HI/c1-3-11-18-16(17-4-2)19-12-8-10-15-21-20-14-9-6-5-7-13-22(14)15;/h3-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyGWQJJHZJFJSJDO-UHFFFAOYSA-N
MW434.37 g/mol
LogP2.52
Rot. Bonds7

About 1-ethyl-2-propyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide

1-ethyl-2-propyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide (PubChem CID 111226425) has the molecular formula C16H31IN6 and a molecular weight of 434.37 g/mol. Its IUPAC name is 1-ethyl-2-propyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-propyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
PubChem CID111226425
Molecular FormulaC16H31IN6
Molecular Weight434.37 g/mol
Exact Mass434.17
IUPAC Name1-ethyl-2-propyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
SMILESCCC/N=C(\NCC)NCCCc1nnc2n1CCCCC2.I
InChIInChI=1S/C16H30N6.HI/c1-3-11-18-16(17-4-2)19-12-8-10-15-21-20-14-9-6-5-7-13-22(14)15;/h3-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyGWQJJHZJFJSJDO-UHFFFAOYSA-N
XLogP2.52
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethoxybutyl)-3-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111944885
1-(4-cyclopentylbutyl)-3-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111608858
2-(2-ethoxyethyl)-1-ethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111894386
1-ethyl-2-(5-methylhexyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111579869
1-butyl-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111150906
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111575839
1-cyclopropyl-3-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 110988587
1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258320
1-ethyl-3-(2-methylcyclopropyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111962120
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111397530
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111954719
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111361927

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-propyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-propyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide (CID 111226425) is 1-ethyl-2-propyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-propyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-propyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide is CCC/N=C(\NCC)NCCCc1nnc2n1CCCCC2.I.
What is the InChIKey of 1-ethyl-2-propyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide?
The InChIKey is GWQJJHZJFJSJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6.HI/c1-3-11-18-16(17-4-2)19-12-8-10-15-21-20-14-9-6-5-7-13-22(14)15;/h3-13H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-propyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide?
1-ethyl-2-propyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide has a molecular weight of 434.37 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-propyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111226425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).