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

C17H30N6 — CID 111093707

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

1-cyclohexyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (PubChem CID 111093707) has the molecular formula C17H30N6 and a molecular weight of 318.47 g/mol. Its IUPAC name is 1-cyclohexyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-cyclohexyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
• PubChem CID: 111093707
• Molecular Formula: C17H30N6
• Molecular Weight: 318.47 g/mol
• Exact Mass: 318.25
• IUPAC Name: 1-cyclohexyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
• SMILES: N/C(=N\CCCc1nnc2n1CCCCC2)NC1CCCCC1
• InChI: InChI=1S/C17H30N6/c18-17(20-14-8-3-1-4-9-14)19-12-7-11-16-22-21-15-10-5-2-6-13-23(15)16/h14H,1-13H2,(H3,18,19,20)
• InChIKey: HXVYKJGMMUBFMD-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 81.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.47
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 1-cyclohexyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (CID 111093707) is 1-cyclohexyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine.

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

The canonical SMILES for 1-cyclohexyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine is N/C(=N\CCCc1nnc2n1CCCCC2)NC1CCCCC1.

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

The InChIKey is HXVYKJGMMUBFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6/c18-17(20-14-8-3-1-4-9-14)19-12-7-11-16-22-21-15-10-5-2-6-13-23(15)16/h14H,1-13H2,(H3,18,19,20).

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

1-cyclohexyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine has a molecular weight of 318.47 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine is sourced from PubChem (CID 111093707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).