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

C18H23IN6 — CID 110949637

IUPAC1-ethyl-3-(1-phenylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc2ccccn12)NC(C)c1ccccc1.I
InChIInChI=1S/C18H22N6.HI/c1-3-19-18(21-14(2)15-9-5-4-6-10-15)20-13-17-23-22-16-11-7-8-12-24(16)17;/h4-12,14H,3,13H2,1-2H3,(H2,19,20,21);1H
InChIKeyPHUHZFKPHNOENW-UHFFFAOYSA-N
MW450.33 g/mol
LogP3.16
Rot. Bonds5

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

1-ethyl-3-(1-phenylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 110949637) has the molecular formula C18H23IN6 and a molecular weight of 450.33 g/mol. Its IUPAC name is 1-ethyl-3-(1-phenylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(1-phenylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID110949637
Molecular FormulaC18H23IN6
Molecular Weight450.33 g/mol
Exact Mass450.10
IUPAC Name1-ethyl-3-(1-phenylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc2ccccn12)NC(C)c1ccccc1.I
InChIInChI=1S/C18H22N6.HI/c1-3-19-18(21-14(2)15-9-5-4-6-10-15)20-13-17-23-22-16-11-7-8-12-24(16)17;/h4-12,14H,3,13H2,1-2H3,(H2,19,20,21);1H
InChIKeyPHUHZFKPHNOENW-UHFFFAOYSA-N
XLogP3.16
TPSA66.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N,N-dimethyl-2-[[N-(1-phenylethyl)-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]acetamide
CID 111537768
1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014977
1-ethyl-3-(2-methoxy-2-phenylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013203
2-benzyl-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 110954265
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
N-[2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111015641
1-ethyl-3-(7-methyloctyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014926
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-[2-[benzyl(methyl)amino]propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111780186
1-ethyl-3-(2-methyl-2-phenylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014498
2-benzyl-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948673
1-ethyl-3-[2-(N-methylanilino)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016144

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-phenylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(1-phenylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 110949637) is 1-ethyl-3-(1-phenylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(1-phenylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(1-phenylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1nnc2ccccn12)NC(C)c1ccccc1.I.
What is the InChIKey of 1-ethyl-3-(1-phenylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is PHUHZFKPHNOENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6.HI/c1-3-19-18(21-14(2)15-9-5-4-6-10-15)20-13-17-23-22-16-11-7-8-12-24(16)17;/h4-12,14H,3,13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-(1-phenylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-(1-phenylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 450.33 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-phenylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110949637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).