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

C12H14Cl2N4O4 — CID 70453630

IUPAC1-[2-(2,4-dichlorophenyl)-2-ethoxyethyl]-1,2,4-triazole;nitric acid
SMILESCCOC(Cn1cncn1)c1ccc(Cl)cc1Cl.O=[N+]([O-])O
InChIInChI=1S/C12H13Cl2N3O.HNO3/c1-2-18-12(6-17-8-15-7-16-17)10-4-3-9(13)5-11(10)14;2-1(3)4/h3-5,7-8,12H,2,6H2,1H3;(H,2,3,4)
InChIKeyXEBLBMYKYFLWHY-UHFFFAOYSA-N
MW349.17 g/mol
LogP3.02
Rot. Bonds5

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

1-[2-(2,4-dichlorophenyl)-2-ethoxyethyl]-1,2,4-triazole;nitric acid (PubChem CID 70453630) has the molecular formula C12H14Cl2N4O4 and a molecular weight of 349.17 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)-2-ethoxyethyl]-1,2,4-triazole;nitric acid.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)-2-ethoxyethyl]-1,2,4-triazole;nitric acid
PubChem CID70453630
Molecular FormulaC12H14Cl2N4O4
Molecular Weight349.17 g/mol
Exact Mass348.04
IUPAC Name1-[2-(2,4-dichlorophenyl)-2-ethoxyethyl]-1,2,4-triazole;nitric acid
SMILESCCOC(Cn1cncn1)c1ccc(Cl)cc1Cl.O=[N+]([O-])O
InChIInChI=1S/C12H13Cl2N3O.HNO3/c1-2-18-12(6-17-8-15-7-16-17)10-4-3-9(13)5-11(10)14;2-1(3)4/h3-5,7-8,12H,2,6H2,1H3;(H,2,3,4)
InChIKeyXEBLBMYKYFLWHY-UHFFFAOYSA-N
XLogP3.02
TPSA103.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-hexoxyethyl]-1,2,4-triazole;nitric acid
CID 70453675
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
2-[1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethoxy]butan-1-ol
CID 89492984
1-[2-cyclopentyl-2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole;nitric acid
CID 70453538
tris(1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole);bis(nitric acid)
CID 173294934
2-(2,4-dichlorophenyl)-N,N-dimethyl-3-(1,2,4-triazol-1-yl)propan-1-amine
CID 23634981
1-[2-(2,4-dichlorophenyl)-2-[(4-methoxyphenyl)methoxy]ethyl]imidazole;nitric acid
CID 162318190
1-[2-[2-(4-chlorophenoxy)ethoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid
CID 3054932
1-[2-[4-(4-chlorophenoxy)butoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid
CID 3054941
1-[2-(2,4-dichlorophenyl)-3-(2,2-difluoroethoxy)propyl]-1,2,4-triazole
CID 58921762
1-[1-[2-butoxy-2-(2,4-dichlorophenyl)ethoxy]ethenyl]imidazole;nitric acid
CID 161064059

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenyl)-2-ethoxyethyl]-1,2,4-triazole;nitric acid?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)-2-ethoxyethyl]-1,2,4-triazole;nitric acid (CID 70453630) is 1-[2-(2,4-dichlorophenyl)-2-ethoxyethyl]-1,2,4-triazole;nitric acid.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)-2-ethoxyethyl]-1,2,4-triazole;nitric acid?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)-2-ethoxyethyl]-1,2,4-triazole;nitric acid is CCOC(Cn1cncn1)c1ccc(Cl)cc1Cl.O=[N+]([O-])O.
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)-2-ethoxyethyl]-1,2,4-triazole;nitric acid?
The InChIKey is XEBLBMYKYFLWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O.HNO3/c1-2-18-12(6-17-8-15-7-16-17)10-4-3-9(13)5-11(10)14;2-1(3)4/h3-5,7-8,12H,2,6H2,1H3;(H,2,3,4).
What are the key properties of 1-[2-(2,4-dichlorophenyl)-2-ethoxyethyl]-1,2,4-triazole;nitric acid?
1-[2-(2,4-dichlorophenyl)-2-ethoxyethyl]-1,2,4-triazole;nitric acid has a molecular weight of 349.17 g/mol, XLogP of 3.02, 5 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-ethoxyethyl]-1,2,4-triazole;nitric acid is sourced from PubChem (CID 70453630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).