1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide

C16H23Cl2IN6O — CID 109492649

About 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide

1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 109492649) has the molecular formula C16H23Cl2IN6O and a molecular weight of 513.21 g/mol. Its IUPAC name is 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 109492649
• Molecular Formula: C16H23Cl2IN6O
• Molecular Weight: 513.21 g/mol
• Exact Mass: 512.04
• IUPAC Name: 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nnc(C)n1C)NCC(O)c1cc(Cl)cc(Cl)c1.I
• InChI: InChI=1S/C16H22Cl2N6O.HI/c1-4-19-16(21-9-15-23-22-10(2)24(15)3)20-8-14(25)11-5-12(17)7-13(18)6-11;/h5-7,14,25H,4,8-9H2,1-3H3,(H2,19,20,21);1H
• InChIKey: SFZHCYRRFYBYNM-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 87.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.21
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
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-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide (CID 109492649) is 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1nnc(C)n1C)NCC(O)c1cc(Cl)cc(Cl)c1.I.

What is the InChIKey of 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide?

The InChIKey is SFZHCYRRFYBYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N6O.HI/c1-4-19-16(21-9-15-23-22-10(2)24(15)3)20-8-14(25)11-5-12(17)7-13(18)6-11;/h5-7,14,25H,4,8-9H2,1-3H3,(H2,19,20,21);1H.

What are the key properties of 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide?

1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 513.21 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 109492649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).