2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine

C17H25N7O2S — CID 111706961

IUPAC2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ncnn1C
InChIInChI=1S/C17H25N7O2S/c1-18-17(20-12-16-21-13-22-23(16)2)19-11-14-5-7-15(8-6-14)27(25,26)24-9-3-4-10-24/h5-8,13H,3-4,9-12H2,1-2H3,(H2,18,19,20)
InChIKeyOCSYYCALSGHPKG-UHFFFAOYSA-N
MW391.50 g/mol
LogP0.46
Rot. Bonds6

About 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine

2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine (PubChem CID 111706961) has the molecular formula C17H25N7O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
PubChem CID111706961
Molecular FormulaC17H25N7O2S
Molecular Weight391.50 g/mol
Exact Mass391.18
IUPAC Name2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ncnn1C
InChIInChI=1S/C17H25N7O2S/c1-18-17(20-12-16-21-13-22-23(16)2)19-11-14-5-7-15(8-6-14)27(25,26)24-9-3-4-10-24/h5-8,13H,3-4,9-12H2,1-2H3,(H2,18,19,20)
InChIKeyOCSYYCALSGHPKG-UHFFFAOYSA-N
XLogP0.46
TPSA104.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 50.46
H-Bond Donors ≤ 52
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

2-methyl-1-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708213
2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950847
1-benzyl-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110953045
1,2-dimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 51131559
2-methyl-1-(3-methylbutan-2-yl)-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111001211
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111181910
2-methyl-1-(2-methylsulfanylethyl)-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111345333
2-methyl-1-pentyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111128773
2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905029
2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939018
2-methyl-1-[(2-methylphenyl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111360211
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111691872

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine (CID 111706961) is 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine is C/N=C(/NCc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ncnn1C.
What is the InChIKey of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
The InChIKey is OCSYYCALSGHPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O2S/c1-18-17(20-12-16-21-13-22-23(16)2)19-11-14-5-7-15(8-6-14)27(25,26)24-9-3-4-10-24/h5-8,13H,3-4,9-12H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine has a molecular weight of 391.50 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 111706961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).