2-methyl-1-(3-pyrazol-1-ylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide

C16H27IN8 — CID 111904582

About 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide

2-methyl-1-(3-pyrazol-1-ylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111904582) has the molecular formula C16H27IN8 and a molecular weight of 458.35 g/mol. Its IUPAC name is 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111904582
• Molecular Formula: C16H27IN8
• Molecular Weight: 458.35 g/mol
• Exact Mass: 458.14
• IUPAC Name: 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCCCn1cccn1)NCc1nnc2n1CCCCC2.I
• InChI: InChI=1S/C16H26N8.HI/c1-17-16(18-8-5-10-23-11-6-9-20-23)19-13-15-22-21-14-7-3-2-4-12-24(14)15;/h6,9,11H,2-5,7-8,10,12-13H2,1H3,(H2,17,18,19);1H
• InChIKey: WHPGPUGWEJAHCJ-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 84.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.35
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide (CID 111904582) is 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCCCn1cccn1)NCc1nnc2n1CCCCC2.I.

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

The InChIKey is WHPGPUGWEJAHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N8.HI/c1-17-16(18-8-5-10-23-11-6-9-20-23)19-13-15-22-21-14-7-3-2-4-12-24(14)15;/h6,9,11H,2-5,7-8,10,12-13H2,1H3,(H2,17,18,19);1H.

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

2-methyl-1-(3-pyrazol-1-ylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 458.35 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111904582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).