1-ethyl-2-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C15H23IN6 — CID 111244220

IUPAC1-ethyl-2-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCc1nncn1C.I
InChIInChI=1S/C15H22N6.HI/c1-4-16-15(18-10-14-20-19-11-21(14)3)17-9-13-7-5-12(2)6-8-13;/h5-8,11H,4,9-10H2,1-3H3,(H2,16,17,18);1H
InChIKeyJTFMIYPITDXNMU-UHFFFAOYSA-N
MW414.30 g/mol
LogP2.00
Rot. Bonds5

About 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111244220) has the molecular formula C15H23IN6 and a molecular weight of 414.30 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111244220
Molecular FormulaC15H23IN6
Molecular Weight414.30 g/mol
Exact Mass414.10
IUPAC Name1-ethyl-2-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCc1nncn1C.I
InChIInChI=1S/C15H22N6.HI/c1-4-16-15(18-10-14-20-19-11-21(14)3)17-9-13-7-5-12(2)6-8-13;/h5-8,11H,4,9-10H2,1-3H3,(H2,16,17,18);1H
InChIKeyJTFMIYPITDXNMU-UHFFFAOYSA-N
XLogP2.00
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 52.00
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111872440
2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111243881
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111020292
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111197822
2-benzyl-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 75369574
1-ethyl-3-[(5-methylthiophen-2-yl)methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111899201
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111131775
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111648726
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111938706
1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine
CID 111126417
1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 109465037
1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111673441

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111244220) is 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)cc1)NCc1nncn1C.I.
What is the InChIKey of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is JTFMIYPITDXNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6.HI/c1-4-16-15(18-10-14-20-19-11-21(14)3)17-9-13-7-5-12(2)6-8-13;/h5-8,11H,4,9-10H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 414.30 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111244220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).