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

C17H22ClF2IN6O — CID 111995222

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

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide (PubChem CID 111995222) has the molecular formula C17H22ClF2IN6O and a molecular weight of 526.76 g/mol. Its IUPAC name is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
• PubChem CID: 111995222
• Molecular Formula: C17H22ClF2IN6O
• Molecular Weight: 526.76 g/mol
• Exact Mass: 526.06
• IUPAC Name: 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
• SMILES: C/N=C(\NCc1cc(Cl)ccc1OC(F)F)NC1CCc2nc(C)nn2C1.I
• InChI: InChI=1S/C17H21ClF2N6O.HI/c1-10-23-15-6-4-13(9-26(15)25-10)24-17(21-2)22-8-11-7-12(18)3-5-14(11)27-16(19)20;/h3,5,7,13,16H,4,6,8-9H2,1-2H3,(H2,21,22,24);1H
• InChIKey: YKQZMZSZHHVXEU-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.76
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide?

The IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide (CID 111995222) is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide is C/N=C(\NCc1cc(Cl)ccc1OC(F)F)NC1CCc2nc(C)nn2C1.I.

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

The InChIKey is YKQZMZSZHHVXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF2N6O.HI/c1-10-23-15-6-4-13(9-26(15)25-10)24-17(21-2)22-8-11-7-12(18)3-5-14(11)27-16(19)20;/h3,5,7,13,16H,4,6,8-9H2,1-2H3,(H2,21,22,24);1H.

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

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide has a molecular weight of 526.76 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide is sourced from PubChem (CID 111995222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).