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

C13H27IN6OS — CID 111841897

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCOCCCN/C(=N/Cc1nnc(C)n1C)NCCSC.I
InChIInChI=1S/C13H26N6OS.HI/c1-11-17-18-12(19(11)2)10-16-13(15-7-9-21-4)14-6-5-8-20-3;/h5-10H2,1-4H3,(H2,14,15,16);1H
InChIKeyORWURTUTKLSJBJ-UHFFFAOYSA-N
MW442.37 g/mol
LogP1.18
Rot. Bonds9

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111841897) has the molecular formula C13H27IN6OS and a molecular weight of 442.37 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111841897
Molecular FormulaC13H27IN6OS
Molecular Weight442.37 g/mol
Exact Mass442.10
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCOCCCN/C(=N/Cc1nnc(C)n1C)NCCSC.I
InChIInChI=1S/C13H26N6OS.HI/c1-11-17-18-12(19(11)2)10-16-13(15-7-9-21-4)14-6-5-8-20-3;/h5-10H2,1-4H3,(H2,14,15,16);1H
InChIKeyORWURTUTKLSJBJ-UHFFFAOYSA-N
XLogP1.18
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.37
LogP ≤ 51.18
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'}

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Related Compounds

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-ethoxypropyl)-3-(3-methylsulfanylpropyl)guanidine
CID 111769723
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylpropyl)guanidine
CID 111494508
1-[3-(cyclopropylmethoxy)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111843213
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111843301
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111843309
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 110940684
1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine
CID 111492064
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide
CID 111343902
1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111769458
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110974708
1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylsulfanylpropyl)guanidine
CID 111495548

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111841897) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide is COCCCN/C(=N/Cc1nnc(C)n1C)NCCSC.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is ORWURTUTKLSJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N6OS.HI/c1-11-17-18-12(19(11)2)10-16-13(15-7-9-21-4)14-6-5-8-20-3;/h5-10H2,1-4H3,(H2,14,15,16);1H.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 442.37 g/mol, XLogP of 1.18, 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-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111841897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).