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

C17H20ClIN6O — CID 111835488

IUPAC2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCc1nc(-c2ccco2)n[nH]1.I
InChIInChI=1S/C17H19ClN6O.HI/c1-2-19-17(20-10-12-6-3-4-7-13(12)18)21-11-15-22-16(24-23-15)14-8-5-9-25-14;/h3-9H,2,10-11H2,1H3,(H2,19,20,21)(H,22,23,24);1H
InChIKeyRFTOLXZZACYULC-UHFFFAOYSA-N
MW486.75 g/mol
LogP3.59
Rot. Bonds6

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

2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide (PubChem CID 111835488) has the molecular formula C17H20ClIN6O and a molecular weight of 486.75 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
PubChem CID111835488
Molecular FormulaC17H20ClIN6O
Molecular Weight486.75 g/mol
Exact Mass486.04
IUPAC Name2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCc1nc(-c2ccco2)n[nH]1.I
InChIInChI=1S/C17H19ClN6O.HI/c1-2-19-17(20-10-12-6-3-4-7-13(12)18)21-11-15-22-16(24-23-15)14-8-5-9-25-14;/h3-9H,2,10-11H2,1H3,(H2,19,20,21)(H,22,23,24);1H
InChIKeyRFTOLXZZACYULC-UHFFFAOYSA-N
XLogP3.59
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.75
LogP ≤ 53.59
H-Bond Donors ≤ 53
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'}

Analyze 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111175335
1-ethyl-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111981137
1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111548468
1-ethyl-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111840422
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111835919
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 111838928
1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472698
1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111834184
1-ethyl-2-(furan-2-ylmethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine
CID 111758412
2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980872
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111635320

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide (CID 111835488) is 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1Cl)NCc1nc(-c2ccco2)n[nH]1.I.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide?
The InChIKey is RFTOLXZZACYULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O.HI/c1-2-19-17(20-10-12-6-3-4-7-13(12)18)21-11-15-22-16(24-23-15)14-8-5-9-25-14;/h3-9H,2,10-11H2,1H3,(H2,19,20,21)(H,22,23,24);1H.
What are the key properties of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide?
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide has a molecular weight of 486.75 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111835488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).