2-benzyl-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C21H31IN8 — CID 111278024

About 2-benzyl-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

2-benzyl-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111278024) has the molecular formula C21H31IN8 and a molecular weight of 522.44 g/mol. Its IUPAC name is 2-benzyl-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-benzyl-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111278024
• Molecular Formula: C21H31IN8
• Molecular Weight: 522.44 g/mol
• Exact Mass: 522.17
• IUPAC Name: 2-benzyl-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: Cc1cc(C)n(CCCN/C(=N\Cc2ccccc2)NCc2nnc(C)n2C)n1.I
• InChI: InChI=1S/C21H30N8.HI/c1-16-13-17(2)29(27-16)12-8-11-22-21(23-14-19-9-6-5-7-10-19)24-15-20-26-25-18(3)28(20)4;/h5-7,9-10,13H,8,11-12,14-15H2,1-4H3,(H2,22,23,24);1H
• InChIKey: SCZBNBNYWMFTQZ-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 84.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.44
LogP ≤ 5	2.88
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-benzyl-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-benzyl-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111278024) is 2-benzyl-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-benzyl-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-benzyl-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is Cc1cc(C)n(CCCN/C(=N\Cc2ccccc2)NCc2nnc(C)n2C)n1.I.

What is the InChIKey of 2-benzyl-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is SCZBNBNYWMFTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8.HI/c1-16-13-17(2)29(27-16)12-8-11-22-21(23-14-19-9-6-5-7-10-19)24-15-20-26-25-18(3)28(20)4;/h5-7,9-10,13H,8,11-12,14-15H2,1-4H3,(H2,22,23,24);1H.

What are the key properties of 2-benzyl-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

2-benzyl-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 522.44 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111278024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).