1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide

C20H24FIN6 — CID 111797609

IUPAC1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)NCCc1cccc(F)c1.I
InChIInChI=1S/C20H23FN6.HI/c1-2-22-20(23-10-9-15-5-4-8-18(21)12-15)24-13-16-6-3-7-17(11-16)19-25-14-26-27-19;/h3-8,11-12,14H,2,9-10,13H2,1H3,(H2,22,23,24)(H,25,26,27);1H
InChIKeyWOUQHRJLCRPXSG-UHFFFAOYSA-N
MW494.36 g/mol
LogP3.53
Rot. Bonds7

About 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111797609) has the molecular formula C20H24FIN6 and a molecular weight of 494.36 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111797609
Molecular FormulaC20H24FIN6
Molecular Weight494.36 g/mol
Exact Mass494.11
IUPAC Name1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)NCCc1cccc(F)c1.I
InChIInChI=1S/C20H23FN6.HI/c1-2-22-20(23-10-9-15-5-4-8-18(21)12-15)24-13-16-6-3-7-17(11-16)19-25-14-26-27-19;/h3-8,11-12,14H,2,9-10,13H2,1H3,(H2,22,23,24)(H,25,26,27);1H
InChIKeyWOUQHRJLCRPXSG-UHFFFAOYSA-N
XLogP3.53
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.36
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111794531
1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111790637
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111796548
1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111790638
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111794585
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111794487
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111395924
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111797072
1-ethyl-3-(pyridin-2-ylmethyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111790346
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111396586
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111877770
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111395307

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide (CID 111797609) is 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)NCCc1cccc(F)c1.I.
What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is WOUQHRJLCRPXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6.HI/c1-2-22-20(23-10-9-15-5-4-8-18(21)12-15)24-13-16-6-3-7-17(11-16)19-25-14-26-27-19;/h3-8,11-12,14H,2,9-10,13H2,1H3,(H2,22,23,24)(H,25,26,27);1H.
What are the key properties of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 494.36 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111797609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).