1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C18H24IN7O2S — CID 111014330

IUPAC1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1NS(C)(=O)=O)NCc1nnc2ccccn12.I
InChIInChI=1S/C18H23N7O2S.HI/c1-3-19-18(21-13-17-23-22-16-10-6-7-11-25(16)17)20-12-14-8-4-5-9-15(14)24-28(2,26)27;/h4-11,24H,3,12-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyIISGPSQJYQAOFT-UHFFFAOYSA-N
MW529.41 g/mol
LogP1.97
Rot. Bonds7

About 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111014330) has the molecular formula C18H24IN7O2S and a molecular weight of 529.41 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID111014330
Molecular FormulaC18H24IN7O2S
Molecular Weight529.41 g/mol
Exact Mass529.08
IUPAC Name1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1NS(C)(=O)=O)NCc1nnc2ccccn12.I
InChIInChI=1S/C18H23N7O2S.HI/c1-3-19-18(21-13-17-23-22-16-10-6-7-11-25(16)17)20-12-14-8-4-5-9-15(14)24-28(2,26)27;/h4-11,24H,3,12-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyIISGPSQJYQAOFT-UHFFFAOYSA-N
XLogP1.97
TPSA112.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.41
LogP ≤ 51.97
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111635509
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016227
2-benzyl-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 110954265
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013499
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111266568
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015864
N-[2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111015641
1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015751
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014915
1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111013392
1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111016223
1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014514

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111014330) is 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1NS(C)(=O)=O)NCc1nnc2ccccn12.I.
What is the InChIKey of 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is IISGPSQJYQAOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O2S.HI/c1-3-19-18(21-13-17-23-22-16-10-6-7-11-25(16)17)20-12-14-8-4-5-9-15(14)24-28(2,26)27;/h4-11,24H,3,12-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 529.41 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111014330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).