2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine

C18H27N7O3S — CID 111707739

IUPAC2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1CS(=O)(=O)N1CCOCC1)NCc1ncnn1C
InChIInChI=1S/C18H27N7O3S/c1-19-18(21-12-17-22-14-23-24(17)2)20-11-15-5-3-4-6-16(15)13-29(26,27)25-7-9-28-10-8-25/h3-6,14H,7-13H2,1-2H3,(H2,19,20,21)
InChIKeyDJQSUFWKLUWEPL-UHFFFAOYSA-N
MW421.53 g/mol
LogP-0.16
Rot. Bonds7

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

2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine (PubChem CID 111707739) has the molecular formula C18H27N7O3S and a molecular weight of 421.53 g/mol. Its IUPAC name is 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
PubChem CID111707739
Molecular FormulaC18H27N7O3S
Molecular Weight421.53 g/mol
Exact Mass421.19
IUPAC Name2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1CS(=O)(=O)N1CCOCC1)NCc1ncnn1C
InChIInChI=1S/C18H27N7O3S/c1-19-18(21-12-17-22-14-23-24(17)2)20-11-15-5-3-4-6-16(15)13-29(26,27)25-7-9-28-10-8-25/h3-6,14H,7-13H2,1-2H3,(H2,19,20,21)
InChIKeyDJQSUFWKLUWEPL-UHFFFAOYSA-N
XLogP-0.16
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine 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

2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-propylguanidine
CID 111228137
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 111266623
2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472426
1-cyclohexyl-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 110958255
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111898796
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111611585
2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 111628926
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111230502
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706857
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705163
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111707014
(2R)-2-amino-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]propanamide
CID 119275554

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine (CID 111707739) is 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccccc1CS(=O)(=O)N1CCOCC1)NCc1ncnn1C.
What is the InChIKey of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine?
The InChIKey is DJQSUFWKLUWEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O3S/c1-19-18(21-12-17-22-14-23-24(17)2)20-11-15-5-3-4-6-16(15)13-29(26,27)25-7-9-28-10-8-25/h3-6,14H,7-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine?
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine has a molecular weight of 421.53 g/mol, XLogP of -0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111707739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).