1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C20H36IN9O — CID 111953276

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111953276) has the molecular formula C20H36IN9O and a molecular weight of 545.47 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111953276
• Molecular Formula: C20H36IN9O
• Molecular Weight: 545.47 g/mol
• Exact Mass: 545.21
• IUPAC Name: 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: Cc1nn(C)c(C)c1C/N=C(/NCCCN1CCOCC1)NCc1nnc(C)n1C.I
• InChI: InChI=1S/C20H35N9O.HI/c1-15-18(16(2)28(5)26-15)13-22-20(23-14-19-25-24-17(3)27(19)4)21-7-6-8-29-9-11-30-12-10-29;/h6-14H2,1-5H3,(H2,21,22,23);1H
• InChIKey: WBIVLTZZGKPMBY-UHFFFAOYSA-N
• XLogP: 1.05
• TPSA: 97.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.47
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111953276) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is Cc1nn(C)c(C)c1C/N=C(/NCCCN1CCOCC1)NCc1nnc(C)n1C.I.

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

The InChIKey is WBIVLTZZGKPMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N9O.HI/c1-15-18(16(2)28(5)26-15)13-22-20(23-14-19-25-24-17(3)27(19)4)21-7-6-8-29-9-11-30-12-10-29;/h6-14H2,1-5H3,(H2,21,22,23);1H.

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

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 545.47 g/mol, XLogP of 1.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111953276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).