2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide

C21H32FIN6O — CID 111639331

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide (PubChem CID 111639331) has the molecular formula C21H32FIN6O and a molecular weight of 530.43 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
• PubChem CID: 111639331
• Molecular Formula: C21H32FIN6O
• Molecular Weight: 530.43 g/mol
• Exact Mass: 530.17
• IUPAC Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
• SMILES: CCOCCCN/C(=N\Cc1nnc(C)n1C)NCC1(c2cccc(F)c2)CC1.I
• InChI: InChI=1S/C21H31FN6O.HI/c1-4-29-12-6-11-23-20(24-14-19-27-26-16(2)28(19)3)25-15-21(9-10-21)17-7-5-8-18(22)13-17;/h5,7-8,13H,4,6,9-12,14-15H2,1-3H3,(H2,23,24,25);1H
• InChIKey: VOBIKVQGUOBTJV-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.43
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide (CID 111639331) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide is CCOCCCN/C(=N\Cc1nnc(C)n1C)NCC1(c2cccc(F)c2)CC1.I.

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

The InChIKey is VOBIKVQGUOBTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN6O.HI/c1-4-29-12-6-11-23-20(24-14-19-27-26-16(2)28(19)3)25-15-21(9-10-21)17-7-5-8-18(22)13-17;/h5,7-8,13H,4,6,9-12,14-15H2,1-3H3,(H2,23,24,25);1H.

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide has a molecular weight of 530.43 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111639331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).