1-ethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine

C17H26N6S — CID 111259959

About 1-ethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine

1-ethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 111259959) has the molecular formula C17H26N6S and a molecular weight of 346.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
• PubChem CID: 111259959
• Molecular Formula: C17H26N6S
• Molecular Weight: 346.50 g/mol
• Exact Mass: 346.19
• IUPAC Name: 1-ethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
• SMILES: CCN/C(=N\Cc1cccs1)NCCc1nnc2n1CCCCC2
• InChI: InChI=1S/C17H26N6S/c1-2-18-17(20-13-14-7-6-12-24-14)19-10-9-16-22-21-15-8-4-3-5-11-23(15)16/h6-7,12H,2-5,8-11,13H2,1H3,(H2,18,19,20)
• InChIKey: DJSAEISICDUERV-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.50
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?

The IUPAC name of 1-ethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine (CID 111259959) is 1-ethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine.

What is the SMILES notation for 1-ethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?

The canonical SMILES for 1-ethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine is CCN/C(=N\Cc1cccs1)NCCc1nnc2n1CCCCC2.

What is the InChIKey of 1-ethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?

The InChIKey is DJSAEISICDUERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6S/c1-2-18-17(20-13-14-7-6-12-24-14)19-10-9-16-22-21-15-8-4-3-5-11-23(15)16/h6-7,12H,2-5,8-11,13H2,1H3,(H2,18,19,20).

What are the key properties of 1-ethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?

1-ethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 346.50 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111259959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).