1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine

C19H30N6OS — CID 111703512

About 1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine

1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine (PubChem CID 111703512) has the molecular formula C19H30N6OS and a molecular weight of 390.56 g/mol. Its IUPAC name is 1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine
• PubChem CID: 111703512
• Molecular Formula: C19H30N6OS
• Molecular Weight: 390.56 g/mol
• Exact Mass: 390.22
• IUPAC Name: 1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine
• SMILES: CCN/C(=N\CC(C)c1ccsc1)NCCCn1nc2n(c1=O)CCCC2
• InChI: InChI=1S/C19H30N6OS/c1-3-20-18(22-13-15(2)16-8-12-27-14-16)21-9-6-11-25-19(26)24-10-5-4-7-17(24)23-25/h8,12,14-15H,3-7,9-11,13H2,1-2H3,(H2,20,21,22)
• InChIKey: CSDOTSOMQFISID-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 76.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.56
LogP ≤ 5	2.19
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-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine?

The IUPAC name of 1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine (CID 111703512) is 1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine.

What is the SMILES notation for 1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine?

The canonical SMILES for 1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine is CCN/C(=N\CC(C)c1ccsc1)NCCCn1nc2n(c1=O)CCCC2.

What is the InChIKey of 1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine?

The InChIKey is CSDOTSOMQFISID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6OS/c1-3-20-18(22-13-15(2)16-8-12-27-14-16)21-9-6-11-25-19(26)24-10-5-4-7-17(24)23-25/h8,12,14-15H,3-7,9-11,13H2,1-2H3,(H2,20,21,22).

What are the key properties of 1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine?

1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine has a molecular weight of 390.56 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine is sourced from PubChem (CID 111703512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).