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

C16H28N6O — CID 111136483

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

1-ethyl-3-(oxolan-2-ylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine (PubChem CID 111136483) has the molecular formula C16H28N6O and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-ethyl-3-(oxolan-2-ylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-(oxolan-2-ylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
• PubChem CID: 111136483
• Molecular Formula: C16H28N6O
• Molecular Weight: 320.44 g/mol
• Exact Mass: 320.23
• IUPAC Name: 1-ethyl-3-(oxolan-2-ylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
• SMILES: CCN/C(=N\Cc1nnc2n1CCCCC2)NCC1CCCO1
• InChI: InChI=1S/C16H28N6O/c1-2-17-16(18-11-13-7-6-10-23-13)19-12-15-21-20-14-8-4-3-5-9-22(14)15/h13H,2-12H2,1H3,(H2,17,18,19)
• InChIKey: DUQGBNAJSDDGIR-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	320.44
LogP ≤ 5	1.24
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-(oxolan-2-ylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?

The IUPAC name of 1-ethyl-3-(oxolan-2-ylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine (CID 111136483) is 1-ethyl-3-(oxolan-2-ylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine.

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

The canonical SMILES for 1-ethyl-3-(oxolan-2-ylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine is CCN/C(=N\Cc1nnc2n1CCCCC2)NCC1CCCO1.

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

The InChIKey is DUQGBNAJSDDGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O/c1-2-17-16(18-11-13-7-6-10-23-13)19-12-15-21-20-14-8-4-3-5-9-22(14)15/h13H,2-12H2,1H3,(H2,17,18,19).

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

1-ethyl-3-(oxolan-2-ylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine has a molecular weight of 320.44 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(oxolan-2-ylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine is sourced from PubChem (CID 111136483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).