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

C23H22Cl2N6O6 — CID 70525356

IUPAC1-[[2-(2,4-dichlorophenyl)-4-[[4-(3-methylimidazol-4-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid
SMILESCn1cncc1-c1ccc(OCC2COC(Cn3cncn3)(c3ccc(Cl)cc3Cl)O2)cc1.O=[N+]([O-])O
InChIInChI=1S/C23H21Cl2N5O3.HNO3/c1-29-14-26-9-22(29)16-2-5-18(6-3-16)31-10-19-11-32-23(33-19,12-30-15-27-13-28-30)20-7-4-17(24)8-21(20)25;2-1(3)4/h2-9,13-15,19H,10-12H2,1H3;(H,2,3,4)
InChIKeyIDMYOCYILCNBBS-UHFFFAOYSA-N
MW549.37 g/mol
LogP3.99
Rot. Bonds7

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

1-[[2-(2,4-dichlorophenyl)-4-[[4-(3-methylimidazol-4-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid (PubChem CID 70525356) has the molecular formula C23H22Cl2N6O6 and a molecular weight of 549.37 g/mol. Its IUPAC name is 1-[[2-(2,4-dichlorophenyl)-4-[[4-(3-methylimidazol-4-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid.

Molecular Properties

Compound Name1-[[2-(2,4-dichlorophenyl)-4-[[4-(3-methylimidazol-4-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid
PubChem CID70525356
Molecular FormulaC23H22Cl2N6O6
Molecular Weight549.37 g/mol
Exact Mass548.10
IUPAC Name1-[[2-(2,4-dichlorophenyl)-4-[[4-(3-methylimidazol-4-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid
SMILESCn1cncc1-c1ccc(OCC2COC(Cn3cncn3)(c3ccc(Cl)cc3Cl)O2)cc1.O=[N+]([O-])O
InChIInChI=1S/C23H21Cl2N5O3.HNO3/c1-29-14-26-9-22(29)16-2-5-18(6-3-16)31-10-19-11-32-23(33-19,12-30-15-27-13-28-30)20-7-4-17(24)8-21(20)25;2-1(3)4/h2-9,13-15,19H,10-12H2,1H3;(H,2,3,4)
InChIKeyIDMYOCYILCNBBS-UHFFFAOYSA-N
XLogP3.99
TPSA139.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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)-4-[[4-(3-propylimidazol-4-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid
CID 70487262
5-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-methylimidazole;bis(nitric acid)
CID 88750870
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-[[4-(3-ethylimidazol-4-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 57019811
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 54370593
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 54370592
5-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-propylimidazole;bis(nitric acid)
CID 88702010
1-amino-1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]urea
CID 70575388
1-[[2-(2,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid
CID 70551742
1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid
CID 70552512
2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methyl-1,3,4-oxadiazole
CID 54165753
4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate;dihydrochloride
CID 20519326
1-[[2-(2,4-dichlorophenyl)-4-[(4-isothiocyanatophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 23460958

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,4-dichlorophenyl)-4-[[4-(3-methylimidazol-4-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid?
The IUPAC name of 1-[[2-(2,4-dichlorophenyl)-4-[[4-(3-methylimidazol-4-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid (CID 70525356) is 1-[[2-(2,4-dichlorophenyl)-4-[[4-(3-methylimidazol-4-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid.
What is the SMILES notation for 1-[[2-(2,4-dichlorophenyl)-4-[[4-(3-methylimidazol-4-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid?
The canonical SMILES for 1-[[2-(2,4-dichlorophenyl)-4-[[4-(3-methylimidazol-4-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid is Cn1cncc1-c1ccc(OCC2COC(Cn3cncn3)(c3ccc(Cl)cc3Cl)O2)cc1.O=[N+]([O-])O.
What is the InChIKey of 1-[[2-(2,4-dichlorophenyl)-4-[[4-(3-methylimidazol-4-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid?
The InChIKey is IDMYOCYILCNBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5O3.HNO3/c1-29-14-26-9-22(29)16-2-5-18(6-3-16)31-10-19-11-32-23(33-19,12-30-15-27-13-28-30)20-7-4-17(24)8-21(20)25;2-1(3)4/h2-9,13-15,19H,10-12H2,1H3;(H,2,3,4).
What are the key properties of 1-[[2-(2,4-dichlorophenyl)-4-[[4-(3-methylimidazol-4-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid?
1-[[2-(2,4-dichlorophenyl)-4-[[4-(3-methylimidazol-4-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid has a molecular weight of 549.37 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,4-dichlorophenyl)-4-[[4-(3-methylimidazol-4-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid is sourced from PubChem (CID 70525356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).