1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-(furan-3-ylmethyl)guanidine;hydroiodide

C14H21IN6O — CID 119117063

IUPAC1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-(furan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccoc1)NCc1nnc2n1CCC2.I
InChIInChI=1S/C14H20N6O.HI/c1-2-15-14(16-8-11-5-7-21-10-11)17-9-13-19-18-12-4-3-6-20(12)13;/h5,7,10H,2-4,6,8-9H2,1H3,(H2,15,16,17);1H
InChIKeyYTFHXBOMDLBXDC-UHFFFAOYSA-N
MW416.27 g/mol
LogP1.69
Rot. Bonds5

About 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-(furan-3-ylmethyl)guanidine;hydroiodide

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-(furan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 119117063) has the molecular formula C14H21IN6O and a molecular weight of 416.27 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-(furan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-(furan-3-ylmethyl)guanidine;hydroiodide
PubChem CID119117063
Molecular FormulaC14H21IN6O
Molecular Weight416.27 g/mol
Exact Mass416.08
IUPAC Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-(furan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccoc1)NCc1nnc2n1CCC2.I
InChIInChI=1S/C14H20N6O.HI/c1-2-15-14(16-8-11-5-7-21-10-11)17-9-13-19-18-12-4-3-6-20(12)13;/h5,7,10H,2-4,6,8-9H2,1H3,(H2,15,16,17);1H
InChIKeyYTFHXBOMDLBXDC-UHFFFAOYSA-N
XLogP1.69
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 51.69
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-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111020292
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111020249
1-ethyl-2-[(3-methylphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111901342
1-ethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111939543
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111020557
4-[[[ethylamino-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873734
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111845469
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553467
1-ethyl-2-[(2-ethylphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111636310
1-ethyl-2-[(2-ethylphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111636311
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111020206
1-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258528

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-(furan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-(furan-3-ylmethyl)guanidine;hydroiodide (CID 119117063) is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-(furan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-(furan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-(furan-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccoc1)NCc1nnc2n1CCC2.I.
What is the InChIKey of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-(furan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is YTFHXBOMDLBXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O.HI/c1-2-15-14(16-8-11-5-7-21-10-11)17-9-13-19-18-12-4-3-6-20(12)13;/h5,7,10H,2-4,6,8-9H2,1H3,(H2,15,16,17);1H.
What are the key properties of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-(furan-3-ylmethyl)guanidine;hydroiodide?
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-(furan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 416.27 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-(furan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 119117063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).