1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide

C19H27Cl2IN6O — CID 111306418

About 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide

1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111306418) has the molecular formula C19H27Cl2IN6O and a molecular weight of 553.28 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111306418
• Molecular Formula: C19H27Cl2IN6O
• Molecular Weight: 553.28 g/mol
• Exact Mass: 552.07
• IUPAC Name: 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCn1nc2n(c1=O)CCCC2)N(C)Cc1ccc(Cl)c(Cl)c1.I
• InChI: InChI=1S/C19H26Cl2N6O.HI/c1-22-18(25(2)13-14-7-8-15(20)16(21)12-14)23-9-5-11-27-19(28)26-10-4-3-6-17(26)24-27;/h7-8,12H,3-6,9-11,13H2,1-2H3,(H,22,23);1H
• InChIKey: BDRVBELPPLFAGA-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.28
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
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 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide (CID 111306418) is 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCn1nc2n(c1=O)CCCC2)N(C)Cc1ccc(Cl)c(Cl)c1.I.

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

The InChIKey is BDRVBELPPLFAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2N6O.HI/c1-22-18(25(2)13-14-7-8-15(20)16(21)12-14)23-9-5-11-27-19(28)26-10-4-3-6-17(26)24-27;/h7-8,12H,3-6,9-11,13H2,1-2H3,(H,22,23);1H.

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

1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 553.28 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111306418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).