1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide

C19H24F3IN6 — CID 136920300

About 1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide

1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide (PubChem CID 136920300) has the molecular formula C19H24F3IN6 and a molecular weight of 520.34 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
• PubChem CID: 136920300
• Molecular Formula: C19H24F3IN6
• Molecular Weight: 520.34 g/mol
• Exact Mass: 520.11
• IUPAC Name: 1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCn1cnnc1CC)NCC#Cc1cccc(C(F)(F)F)c1.I
• InChI: InChI=1S/C19H23F3N6.HI/c1-3-17-27-26-14-28(17)12-11-25-18(23-4-2)24-10-6-8-15-7-5-9-16(13-15)19(20,21)22;/h5,7,9,13-14H,3-4,10-12H2,1-2H3,(H2,23,24,25);1H
• InChIKey: AIYLDOJQBIDTHF-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.34
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide (CID 136920300) is 1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide is CCN/C(=N\CCn1cnnc1CC)NCC#Cc1cccc(C(F)(F)F)c1.I.

What is the InChIKey of 1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?

The InChIKey is AIYLDOJQBIDTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6.HI/c1-3-17-27-26-14-28(17)12-11-25-18(23-4-2)24-10-6-8-15-7-5-9-16(13-15)19(20,21)22;/h5,7,9,13-14H,3-4,10-12H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?

1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide has a molecular weight of 520.34 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide is sourced from PubChem (CID 136920300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).