4-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,2,4-triazole

C23H23N5O4 — CID 23460951

IUPAC4-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,2,4-triazole
SMILESCOc1ccc(C2(Cn3ccnc3)OCC(COc3ccc(-n4cnnc4)cc3)O2)cc1
InChIInChI=1S/C23H23N5O4/c1-29-20-6-2-18(3-7-20)23(14-27-11-10-24-15-27)31-13-22(32-23)12-30-21-8-4-19(5-9-21)28-16-25-26-17-28/h2-11,15-17,22H,12-14H2,1H3
InChIKeyOKNBATPTQCCYJT-UHFFFAOYSA-N
MW433.47 g/mol
LogP2.82
Rot. Bonds8

About 4-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,2,4-triazole

4-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,2,4-triazole (PubChem CID 23460951) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 4-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,2,4-triazole
PubChem CID23460951
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name4-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,2,4-triazole
SMILESCOc1ccc(C2(Cn3ccnc3)OCC(COc3ccc(-n4cnnc4)cc3)O2)cc1
InChIInChI=1S/C23H23N5O4/c1-29-20-6-2-18(3-7-20)23(14-27-11-10-24-15-27)31-13-22(32-23)12-30-21-8-4-19(5-9-21)28-16-25-26-17-28/h2-11,15-17,22H,12-14H2,1H3
InChIKeyOKNBATPTQCCYJT-UHFFFAOYSA-N
XLogP2.82
TPSA85.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,2,4-triazole with MolForge

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Related Compounds

[4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-phenylmethanone
CID 54492013
[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methanol
CID 13480565
1-amino-3-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]thiourea
CID 23461035
4-fluoro-N-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]benzamide
CID 20519360
1-[4-[[2-(4-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]ethanone
CID 21318640
1-[[2-(4-methoxyphenyl)-4-[(4-pyrrol-1-ylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 23460916
1-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]phenyl]tetrazole
CID 23335435
1-[4-[[2-(4-chloro-2-methylphenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole
CID 23460920
1-[[2-[4-(3,4-dichlorophenoxy)phenyl]-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 54377201
1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole;dihydrochloride
CID 70575721
1-[[(2S,4R)-2-(2-chloro-4-methoxyphenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 54079230
1-[[2-[4-(4-chloro-2-methylphenoxy)phenyl]-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 19737428

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,2,4-triazole?
The IUPAC name of 4-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,2,4-triazole (CID 23460951) is 4-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,2,4-triazole.
What is the SMILES notation for 4-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,2,4-triazole?
The canonical SMILES for 4-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,2,4-triazole is COc1ccc(C2(Cn3ccnc3)OCC(COc3ccc(-n4cnnc4)cc3)O2)cc1.
What is the InChIKey of 4-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,2,4-triazole?
The InChIKey is OKNBATPTQCCYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-29-20-6-2-18(3-7-20)23(14-27-11-10-24-15-27)31-13-22(32-23)12-30-21-8-4-19(5-9-21)28-16-25-26-17-28/h2-11,15-17,22H,12-14H2,1H3.
What are the key properties of 4-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,2,4-triazole?
4-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,2,4-triazole has a molecular weight of 433.47 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,2,4-triazole is sourced from PubChem (CID 23460951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).