2-benzyl-1-ethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide

C20H33IN6S — CID 110954617

IUPAC2-benzyl-1-ethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCCCc1nnc(SC)n1CC(C)C.I
InChIInChI=1S/C20H32N6S.HI/c1-5-21-19(23-14-17-10-7-6-8-11-17)22-13-9-12-18-24-25-20(27-4)26(18)15-16(2)3;/h6-8,10-11,16H,5,9,12-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyOPORCLFTMOVEBB-UHFFFAOYSA-N
MW516.50 g/mol
LogP3.96
Rot. Bonds10

About 2-benzyl-1-ethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide

2-benzyl-1-ethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide (PubChem CID 110954617) has the molecular formula C20H33IN6S and a molecular weight of 516.50 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-1-ethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
PubChem CID110954617
Molecular FormulaC20H33IN6S
Molecular Weight516.50 g/mol
Exact Mass516.15
IUPAC Name2-benzyl-1-ethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCCCc1nnc(SC)n1CC(C)C.I
InChIInChI=1S/C20H32N6S.HI/c1-5-21-19(23-14-17-10-7-6-8-11-17)22-13-9-12-18-24-25-20(27-4)26(18)15-16(2)3;/h6-8,10-11,16H,5,9,12-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyOPORCLFTMOVEBB-UHFFFAOYSA-N
XLogP3.96
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171650
1-ethyl-3-(4-methylpentyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111943090
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 111396159
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111362582
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 111534968
1-ethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704339
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111710950
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111402012
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 109418744
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111664138
1-benzyl-1,2-dimethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 110951787
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372513

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-ethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?
The IUPAC name of 2-benzyl-1-ethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide (CID 110954617) is 2-benzyl-1-ethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-1-ethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?
The canonical SMILES for 2-benzyl-1-ethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1)NCCCc1nnc(SC)n1CC(C)C.I.
What is the InChIKey of 2-benzyl-1-ethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?
The InChIKey is OPORCLFTMOVEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6S.HI/c1-5-21-19(23-14-17-10-7-6-8-11-17)22-13-9-12-18-24-25-20(27-4)26(18)15-16(2)3;/h6-8,10-11,16H,5,9,12-15H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 2-benzyl-1-ethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?
2-benzyl-1-ethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide has a molecular weight of 516.50 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-ethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide is sourced from PubChem (CID 110954617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).