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

C24H23Cl2N5O3 — CID 57019811

IUPAC1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-[[4-(3-ethylimidazol-4-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILESCCn1cncc1-c1ccc(OC[C@@H]2CO[C@@](Cn3cncn3)(c3ccc(Cl)cc3Cl)O2)cc1
InChIInChI=1S/C24H23Cl2N5O3/c1-2-30-15-27-10-23(30)17-3-6-19(7-4-17)32-11-20-12-33-24(34-20,13-31-16-28-14-29-31)21-8-5-18(25)9-22(21)26/h3-10,14-16,20H,2,11-13H2,1H3/t20-,24-/m1/s1
InChIKeyQOCWDQGVKGCXMY-HYBUGGRVSA-N
MW500.39 g/mol
LogP4.82
Rot. Bonds8

About 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

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 (PubChem CID 57019811) has the molecular formula C24H23Cl2N5O3 and a molecular weight of 500.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-[[4-(3-ethylimidazol-4-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
PubChem CID57019811
Molecular FormulaC24H23Cl2N5O3
Molecular Weight500.39 g/mol
Exact Mass499.12
IUPAC Name1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-[[4-(3-ethylimidazol-4-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILESCCn1cncc1-c1ccc(OC[C@@H]2CO[C@@](Cn3cncn3)(c3ccc(Cl)cc3Cl)O2)cc1
InChIInChI=1S/C24H23Cl2N5O3/c1-2-30-15-27-10-23(30)17-3-6-19(7-4-17)32-11-20-12-33-24(34-20,13-31-16-28-14-29-31)21-8-5-18(25)9-22(21)26/h3-10,14-16,20H,2,11-13H2,1H3/t20-,24-/m1/s1
InChIKeyQOCWDQGVKGCXMY-HYBUGGRVSA-N
XLogP4.82
TPSA76.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.39
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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
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
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
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
1-[[2-(2,4-dichlorophenyl)-4-[[4-(3-methylpyrazol-1-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 13019865
1-[[2-(2,4-dichlorophenyl)-4-[(4-isothiocyanatophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 23460958
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-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine
CID 12854837
4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2-diethyl-1,2,4-triazolidine-3,5-dione
CID 70379600
1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-pyrazol-1-ylphenyl)piperazine
CID 12876934
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 679165

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1cncc1-c1ccc(OC[C@@H]2CO[C@@](Cn3cncn3)(c3ccc(Cl)cc3Cl)O2)cc1.
What is the InChIKey of 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?
The InChIKey is QOCWDQGVKGCXMY-HYBUGGRVSA-N. The full InChI is InChI=1S/C24H23Cl2N5O3/c1-2-30-15-27-10-23(30)17-3-6-19(7-4-17)32-11-20-12-33-24(34-20,13-31-16-28-14-29-31)21-8-5-18(25)9-22(21)26/h3-10,14-16,20H,2,11-13H2,1H3/t20-,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 500.39 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57019811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).