1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide

C20H24F3IN6 — CID 111994596

About 1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide

1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide (PubChem CID 111994596) has the molecular formula C20H24F3IN6 and a molecular weight of 532.35 g/mol. Its IUPAC name is 1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
• PubChem CID: 111994596
• Molecular Formula: C20H24F3IN6
• Molecular Weight: 532.35 g/mol
• Exact Mass: 532.11
• IUPAC Name: 1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
• SMILES: CCc1nc2n(n1)CC(N/C(=N/C)NCC#Cc1cccc(C(F)(F)F)c1)CC2.I
• InChI: InChI=1S/C20H23F3N6.HI/c1-3-17-27-18-10-9-16(13-29(18)28-17)26-19(24-2)25-11-5-7-14-6-4-8-15(12-14)20(21,22)23;/h4,6,8,12,16H,3,9-11,13H2,1-2H3,(H2,24,25,26);1H
• InChIKey: PQFRAVBGXMMXKI-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.35
LogP ≤ 5	3.01
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-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?

The IUPAC name of 1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide (CID 111994596) is 1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?

The canonical SMILES for 1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide is CCc1nc2n(n1)CC(N/C(=N/C)NCC#Cc1cccc(C(F)(F)F)c1)CC2.I.

What is the InChIKey of 1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?

The InChIKey is PQFRAVBGXMMXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6.HI/c1-3-17-27-18-10-9-16(13-29(18)28-17)26-19(24-2)25-11-5-7-14-6-4-8-15(12-14)20(21,22)23;/h4,6,8,12,16H,3,9-11,13H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?

1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide has a molecular weight of 532.35 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide is sourced from PubChem (CID 111994596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).