1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(methanesulfonamido)propyl]guanidine

C13H27N7O2S — CID 111701521

IUPAC1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(methanesulfonamido)propyl]guanidine
SMILESCCN/C(=N\CCCNS(C)(=O)=O)NCCn1cnnc1CC
InChIInChI=1S/C13H27N7O2S/c1-4-12-19-17-11-20(12)10-9-16-13(14-5-2)15-7-6-8-18-23(3,21)22/h11,18H,4-10H2,1-3H3,(H2,14,15,16)
InChIKeyDTQABXGOIJJCOB-UHFFFAOYSA-N
MW345.47 g/mol
LogP-0.67
Rot. Bonds10

About 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(methanesulfonamido)propyl]guanidine

1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(methanesulfonamido)propyl]guanidine (PubChem CID 111701521) has the molecular formula C13H27N7O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(methanesulfonamido)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(methanesulfonamido)propyl]guanidine
PubChem CID111701521
Molecular FormulaC13H27N7O2S
Molecular Weight345.47 g/mol
Exact Mass345.19
IUPAC Name1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(methanesulfonamido)propyl]guanidine
SMILESCCN/C(=N\CCCNS(C)(=O)=O)NCCn1cnnc1CC
InChIInChI=1S/C13H27N7O2S/c1-4-12-19-17-11-20(12)10-9-16-13(14-5-2)15-7-6-8-18-23(3,21)22/h11,18H,4-10H2,1-3H3,(H2,14,15,16)
InChIKeyDTQABXGOIJJCOB-UHFFFAOYSA-N
XLogP-0.67
TPSA113.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700631
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111700609
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine
CID 111698799
2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111698419
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 111520608
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111701380
2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700137
2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111517355
N-(4-chlorophenyl)-4-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]butanamide
CID 111699551
tert-butyl N-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
CID 111701660
1-ethyl-2-(2-ethylbutyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111990070
1-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]piperidine-3-carboxamide
CID 111699719

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(methanesulfonamido)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(methanesulfonamido)propyl]guanidine (CID 111701521) is 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(methanesulfonamido)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(methanesulfonamido)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(methanesulfonamido)propyl]guanidine is CCN/C(=N\CCCNS(C)(=O)=O)NCCn1cnnc1CC.
What is the InChIKey of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(methanesulfonamido)propyl]guanidine?
The InChIKey is DTQABXGOIJJCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N7O2S/c1-4-12-19-17-11-20(12)10-9-16-13(14-5-2)15-7-6-8-18-23(3,21)22/h11,18H,4-10H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(methanesulfonamido)propyl]guanidine?
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(methanesulfonamido)propyl]guanidine has a molecular weight of 345.47 g/mol, XLogP of -0.67, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(methanesulfonamido)propyl]guanidine is sourced from PubChem (CID 111701521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).