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

C20H29IN8 — CID 111278370

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

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111278370) has the molecular formula C20H29IN8 and a molecular weight of 508.41 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111278370
• Molecular Formula: C20H29IN8
• Molecular Weight: 508.41 g/mol
• Exact Mass: 508.16
• IUPAC Name: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCn1nc(C)cc1C)NCc1cccc(Cn2cncn2)c1.I
• InChI: InChI=1S/C20H28N8.HI/c1-16-10-17(2)28(26-16)9-5-8-23-20(21-3)24-12-18-6-4-7-19(11-18)13-27-15-22-14-25-27;/h4,6-7,10-11,14-15H,5,8-9,12-13H2,1-3H3,(H2,21,23,24);1H
• InChIKey: VJFMGJZABIQYLT-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 84.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.41
LogP ≤ 5	2.51
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 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111278370) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCn1nc(C)cc1C)NCc1cccc(Cn2cncn2)c1.I.

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

The InChIKey is VJFMGJZABIQYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8.HI/c1-16-10-17(2)28(26-16)9-5-8-23-20(21-3)24-12-18-6-4-7-19(11-18)13-27-15-22-14-25-27;/h4,6-7,10-11,14-15H,5,8-9,12-13H2,1-3H3,(H2,21,23,24);1H.

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

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 508.41 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111278370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).