2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C17H29IN6OS — CID 111894130

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1nnc(C)n1C)NCc1sccc1C.I
InChIInChI=1S/C17H28N6OS.HI/c1-5-24-9-6-8-18-17(19-11-15-13(2)7-10-25-15)20-12-16-22-21-14(3)23(16)4;/h7,10H,5-6,8-9,11-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyQHBMLPIILZORCD-UHFFFAOYSA-N
MW492.43 g/mol
LogP2.77
Rot. Bonds9

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111894130) has the molecular formula C17H29IN6OS and a molecular weight of 492.43 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111894130
Molecular FormulaC17H29IN6OS
Molecular Weight492.43 g/mol
Exact Mass492.12
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1nnc(C)n1C)NCc1sccc1C.I
InChIInChI=1S/C17H28N6OS.HI/c1-5-24-9-6-8-18-17(19-11-15-13(2)7-10-25-15)20-12-16-22-21-14(3)23(16)4;/h7,10H,5-6,8-9,11-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyQHBMLPIILZORCD-UHFFFAOYSA-N
XLogP2.77
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[(3-methylthiophen-2-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

1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893058
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359699
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111244140
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344650
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3,3-diphenylpropyl)-3-(3-ethoxypropyl)guanidine;hydroiodide
CID 111233668
1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide
CID 111196531
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(3-methylsulfanylpropyl)guanidine
CID 111769723
1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine
CID 110965550
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110974708
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide
CID 111595062
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403168
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111549561

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111894130) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is CCOCCCN/C(=N\Cc1nnc(C)n1C)NCc1sccc1C.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is QHBMLPIILZORCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6OS.HI/c1-5-24-9-6-8-18-17(19-11-15-13(2)7-10-25-15)20-12-16-22-21-14(3)23(16)4;/h7,10H,5-6,8-9,11-12H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 492.43 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111894130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).