1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

C16H27N7O2S — CID 111015443

About 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111015443) has the molecular formula C16H27N7O2S and a molecular weight of 381.51 g/mol. Its IUPAC name is 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
• PubChem CID: 111015443
• Molecular Formula: C16H27N7O2S
• Molecular Weight: 381.51 g/mol
• Exact Mass: 381.19
• IUPAC Name: 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
• SMILES: CCN/C(=N\Cc1nnc2ccccn12)NCCCN(C)S(=O)(=O)CC
• InChI: InChI=1S/C16H27N7O2S/c1-4-17-16(18-10-8-11-22(3)26(24,25)5-2)19-13-15-21-20-14-9-6-7-12-23(14)15/h6-7,9,12H,4-5,8,10-11,13H2,1-3H3,(H2,17,18,19)
• InChIKey: OIDNHAUQGQUICF-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 103.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.51
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?

The IUPAC name of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111015443) is 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

What is the SMILES notation for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?

The canonical SMILES for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is CCN/C(=N\Cc1nnc2ccccn12)NCCCN(C)S(=O)(=O)CC.

What is the InChIKey of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?

The InChIKey is OIDNHAUQGQUICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7O2S/c1-4-17-16(18-10-8-11-22(3)26(24,25)5-2)19-13-15-21-20-14-9-6-7-12-23(14)15/h6-7,9,12H,4-5,8,10-11,13H2,1-3H3,(H2,17,18,19).

What are the key properties of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?

1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 381.51 g/mol, XLogP of 0.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111015443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).