1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C20H30IN7S — CID 111013664

About 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111013664) has the molecular formula C20H30IN7S and a molecular weight of 527.48 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111013664
• Molecular Formula: C20H30IN7S
• Molecular Weight: 527.48 g/mol
• Exact Mass: 527.13
• IUPAC Name: 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nnc2ccccn12)NCC(c1ccsc1)N(CC)CC.I
• InChI: InChI=1S/C20H29N7S.HI/c1-4-21-20(23-14-19-25-24-18-9-7-8-11-27(18)19)22-13-17(26(5-2)6-3)16-10-12-28-15-16;/h7-12,15,17H,4-6,13-14H2,1-3H3,(H2,21,22,23);1H
• InChIKey: LKPUDPWQNIALMG-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 69.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.48
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
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 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111013664) is 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1nnc2ccccn12)NCC(c1ccsc1)N(CC)CC.I.

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

The InChIKey is LKPUDPWQNIALMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7S.HI/c1-4-21-20(23-14-19-25-24-18-9-7-8-11-27(18)19)22-13-17(26(5-2)6-3)16-10-12-28-15-16;/h7-12,15,17H,4-6,13-14H2,1-3H3,(H2,21,22,23);1H.

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

1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 527.48 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111013664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).