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

C13H24N6 — CID 111039131

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

2-propyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine (PubChem CID 111039131) has the molecular formula C13H24N6 and a molecular weight of 264.38 g/mol. Its IUPAC name is 2-propyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine.

Molecular Properties

• Compound Name: 2-propyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
• PubChem CID: 111039131
• Molecular Formula: C13H24N6
• Molecular Weight: 264.38 g/mol
• Exact Mass: 264.21
• IUPAC Name: 2-propyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
• SMILES: CCC/N=C(\N)NCCc1nnc2n1CCCCC2
• InChI: InChI=1S/C13H24N6/c1-2-8-15-13(14)16-9-7-12-18-17-11-6-4-3-5-10-19(11)12/h2-10H2,1H3,(H3,14,15,16)
• InChIKey: GWUFVWJQPYFRKQ-UHFFFAOYSA-N
• XLogP: 0.86
• TPSA: 81.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	264.38
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 2-propyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine (CID 111039131) is 2-propyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine.

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

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

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

The InChIKey is GWUFVWJQPYFRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N6/c1-2-8-15-13(14)16-9-7-12-18-17-11-6-4-3-5-10-19(11)12/h2-10H2,1H3,(H3,14,15,16).

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

2-propyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine has a molecular weight of 264.38 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine is sourced from PubChem (CID 111039131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).