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

C20H26IN7O2S — CID 111014382

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

2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111014382) has the molecular formula C20H26IN7O2S and a molecular weight of 555.45 g/mol. Its IUPAC name is 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111014382
• Molecular Formula: C20H26IN7O2S
• Molecular Weight: 555.45 g/mol
• Exact Mass: 555.09
• IUPAC Name: 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(S(=O)(=O)NC2CC2)cc1)NCc1nnc2ccccn12.I
• InChI: InChI=1S/C20H25N7O2S.HI/c1-2-21-20(23-14-19-25-24-18-5-3-4-12-27(18)19)22-13-15-6-10-17(11-7-15)30(28,29)26-16-8-9-16;/h3-7,10-12,16,26H,2,8-9,13-14H2,1H3,(H2,21,22,23);1H
• InChIKey: IGHZMOBWINKRSG-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 112.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.45
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111014382) is 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(S(=O)(=O)NC2CC2)cc1)NCc1nnc2ccccn12.I.

What is the InChIKey of 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The InChIKey is IGHZMOBWINKRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2S.HI/c1-2-21-20(23-14-19-25-24-18-5-3-4-12-27(18)19)22-13-15-6-10-17(11-7-15)30(28,29)26-16-8-9-16;/h3-7,10-12,16,26H,2,8-9,13-14H2,1H3,(H2,21,22,23);1H.

What are the key properties of 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 555.45 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111014382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).