1-[2-(2,4-dichlorophenyl)-2-hexoxyethyl]-1,2,4-triazole;nitric acid

C16H22Cl2N4O4 — CID 70453675

IUPAC1-[2-(2,4-dichlorophenyl)-2-hexoxyethyl]-1,2,4-triazole;nitric acid
SMILESCCCCCCOC(Cn1cncn1)c1ccc(Cl)cc1Cl.O=[N+]([O-])O
InChIInChI=1S/C16H21Cl2N3O.HNO3/c1-2-3-4-5-8-22-16(10-21-12-19-11-20-21)14-7-6-13(17)9-15(14)18;2-1(3)4/h6-7,9,11-12,16H,2-5,8,10H2,1H3;(H,2,3,4)
InChIKeyODISKEODEYTKCJ-UHFFFAOYSA-N
MW405.28 g/mol
LogP4.58
Rot. Bonds9

About 1-[2-(2,4-dichlorophenyl)-2-hexoxyethyl]-1,2,4-triazole;nitric acid

1-[2-(2,4-dichlorophenyl)-2-hexoxyethyl]-1,2,4-triazole;nitric acid (PubChem CID 70453675) has the molecular formula C16H22Cl2N4O4 and a molecular weight of 405.28 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)-2-hexoxyethyl]-1,2,4-triazole;nitric acid.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)-2-hexoxyethyl]-1,2,4-triazole;nitric acid
PubChem CID70453675
Molecular FormulaC16H22Cl2N4O4
Molecular Weight405.28 g/mol
Exact Mass404.10
IUPAC Name1-[2-(2,4-dichlorophenyl)-2-hexoxyethyl]-1,2,4-triazole;nitric acid
SMILESCCCCCCOC(Cn1cncn1)c1ccc(Cl)cc1Cl.O=[N+]([O-])O
InChIInChI=1S/C16H21Cl2N3O.HNO3/c1-2-3-4-5-8-22-16(10-21-12-19-11-20-21)14-7-6-13(17)9-15(14)18;2-1(3)4/h6-7,9,11-12,16H,2-5,8,10H2,1H3;(H,2,3,4)
InChIKeyODISKEODEYTKCJ-UHFFFAOYSA-N
XLogP4.58
TPSA103.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,4-dichlorophenyl)-2-ethoxyethyl]-1,2,4-triazole;nitric acid
CID 70453630
1-[2-(2,4-dichlorophenyl)-4-methylpentyl]-1,2,4-triazole;nitric acid
CID 70453532
1-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)propyl]-1,2,4-triazole;nitric acid
CID 70453607
1-[1-[2-butoxy-2-(2,4-dichlorophenyl)ethoxy]ethenyl]imidazole;nitric acid
CID 161064059
2-[1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethoxy]butan-1-ol
CID 89492984
1-[2-[4-(4-chlorophenoxy)butoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid
CID 3054941
1-[2-cyclopentyl-2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole;nitric acid
CID 70453538
ethyl 6-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]hexanoate
CID 139779356
1-[2-[2-(4-chlorophenoxy)ethoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid
CID 3054932
1-[2-(2,4-dichlorophenyl)-2-methoxy-2-pentoxyethyl]-1,2,4-triazole
CID 89130546
tris(1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole);bis(nitric acid)
CID 173294934
[2-butoxy-2-(2,4-dichlorophenyl)-1-imidazol-1-ylethyl] nitrate
CID 173429455

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenyl)-2-hexoxyethyl]-1,2,4-triazole;nitric acid?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)-2-hexoxyethyl]-1,2,4-triazole;nitric acid (CID 70453675) is 1-[2-(2,4-dichlorophenyl)-2-hexoxyethyl]-1,2,4-triazole;nitric acid.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)-2-hexoxyethyl]-1,2,4-triazole;nitric acid?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)-2-hexoxyethyl]-1,2,4-triazole;nitric acid is CCCCCCOC(Cn1cncn1)c1ccc(Cl)cc1Cl.O=[N+]([O-])O.
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)-2-hexoxyethyl]-1,2,4-triazole;nitric acid?
The InChIKey is ODISKEODEYTKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3O.HNO3/c1-2-3-4-5-8-22-16(10-21-12-19-11-20-21)14-7-6-13(17)9-15(14)18;2-1(3)4/h6-7,9,11-12,16H,2-5,8,10H2,1H3;(H,2,3,4).
What are the key properties of 1-[2-(2,4-dichlorophenyl)-2-hexoxyethyl]-1,2,4-triazole;nitric acid?
1-[2-(2,4-dichlorophenyl)-2-hexoxyethyl]-1,2,4-triazole;nitric acid has a molecular weight of 405.28 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenyl)-2-hexoxyethyl]-1,2,4-triazole;nitric acid is sourced from PubChem (CID 70453675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).