1-[[2-(2,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid

C20H18Cl4N4O6 — CID 70551742

About 1-[[2-(2,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid

1-[[2-(2,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid (PubChem CID 70551742) has the molecular formula C20H18Cl4N4O6 and a molecular weight of 552.20 g/mol. Its IUPAC name is 1-[[2-(2,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid.

Molecular Properties

• Compound Name: 1-[[2-(2,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid
• PubChem CID: 70551742
• Molecular Formula: C20H18Cl4N4O6
• Molecular Weight: 552.20 g/mol
• Exact Mass: 550.00
• IUPAC Name: 1-[[2-(2,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid
• SMILES: Clc1ccc(COCC2COC(Cn3cncn3)(c3ccc(Cl)cc3Cl)O2)c(Cl)c1.O=[N+]([O-])O
• InChI: InChI=1S/C20H17Cl4N3O3.HNO3/c21-14-2-1-13(18(23)5-14)7-28-8-16-9-29-20(30-16,10-27-12-25-11-26-27)17-4-3-15(22)6-19(17)24;2-1(3)4/h1-6,11-12,16H,7-10H2;(H,2,3,4)
• InChIKey: UVFOPAWNNWRINP-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 121.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.20
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid?

The IUPAC name of 1-[[2-(2,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid (CID 70551742) is 1-[[2-(2,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid.

What is the SMILES notation for 1-[[2-(2,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid?

The canonical SMILES for 1-[[2-(2,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid is Clc1ccc(COCC2COC(Cn3cncn3)(c3ccc(Cl)cc3Cl)O2)c(Cl)c1.O=[N+]([O-])O.

What is the InChIKey of 1-[[2-(2,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid?

The InChIKey is UVFOPAWNNWRINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl4N3O3.HNO3/c21-14-2-1-13(18(23)5-14)7-28-8-16-9-29-20(30-16,10-27-12-25-11-26-27)17-4-3-15(22)6-19(17)24;2-1(3)4/h1-6,11-12,16H,7-10H2;(H,2,3,4).

What are the key properties of 1-[[2-(2,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid?

1-[[2-(2,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid has a molecular weight of 552.20 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(2,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid is sourced from PubChem (CID 70551742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).