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

C16H24N6S — CID 111039161

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

1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111039161) has the molecular formula C16H24N6S and a molecular weight of 332.48 g/mol. Its IUPAC name is 1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

• Compound Name: 1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
• PubChem CID: 111039161
• Molecular Formula: C16H24N6S
• Molecular Weight: 332.48 g/mol
• Exact Mass: 332.18
• IUPAC Name: 1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
• SMILES: N/C(=N\CCc1cccs1)NCCc1nnc2n1CCCCC2
• InChI: InChI=1S/C16H24N6S/c17-16(18-9-7-13-5-4-12-23-13)19-10-8-15-21-20-14-6-2-1-3-11-22(14)15/h4-5,12H,1-3,6-11H2,(H3,17,18,19)
• InChIKey: PTMQKCJXDCEZTH-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 81.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	332.48
LogP ≤ 5	1.76
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-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine?

The IUPAC name of 1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine (CID 111039161) is 1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine.

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

The canonical SMILES for 1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine is N/C(=N\CCc1cccs1)NCCc1nnc2n1CCCCC2.

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

The InChIKey is PTMQKCJXDCEZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6S/c17-16(18-9-7-13-5-4-12-23-13)19-10-8-15-21-20-14-6-2-1-3-11-22(14)15/h4-5,12H,1-3,6-11H2,(H3,17,18,19).

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

1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 332.48 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111039161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).