1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C15H23N7O2S — CID 111708427

IUPAC1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(S(=O)(=O)NC)c1)NCc1ncnn1C
InChIInChI=1S/C15H23N7O2S/c1-4-17-15(19-10-14-20-11-21-22(14)3)18-9-12-6-5-7-13(8-12)25(23,24)16-2/h5-8,11,16H,4,9-10H2,1-3H3,(H2,17,18,19)
InChIKeyGGIQSXPXDPOSIE-UHFFFAOYSA-N
MW365.46 g/mol
LogP-0.02
Rot. Bonds7

About 1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111708427) has the molecular formula C15H23N7O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111708427
Molecular FormulaC15H23N7O2S
Molecular Weight365.46 g/mol
Exact Mass365.16
IUPAC Name1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(S(=O)(=O)NC)c1)NCc1ncnn1C
InChIInChI=1S/C15H23N7O2S/c1-4-17-15(19-10-14-20-11-21-22(14)3)18-9-12-6-5-7-13(8-12)25(23,24)16-2/h5-8,11,16H,4,9-10H2,1-3H3,(H2,17,18,19)
InChIKeyGGIQSXPXDPOSIE-UHFFFAOYSA-N
XLogP-0.02
TPSA113.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706274
1-[(3-chlorophenyl)methyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111176654
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707554
1-ethyl-3-[(2-methylphenyl)methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111360626
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707159
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706758
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708445
1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111591437
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708345
1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471706
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705734
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111876629

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111708427) is 1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1cccc(S(=O)(=O)NC)c1)NCc1ncnn1C.
What is the InChIKey of 1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is GGIQSXPXDPOSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7O2S/c1-4-17-15(19-10-14-20-11-21-22(14)3)18-9-12-6-5-7-13(8-12)25(23,24)16-2/h5-8,11,16H,4,9-10H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 365.46 g/mol, XLogP of -0.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111708427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).