1-[[2-(4-methoxyphenyl)-4-[(4-pyrrol-1-ylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

C24H24N4O4 — CID 23460916

IUPAC1-[[2-(4-methoxyphenyl)-4-[(4-pyrrol-1-ylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILESCOc1ccc(C2(Cn3cncn3)OCC(COc3ccc(-n4cccc4)cc3)O2)cc1
InChIInChI=1S/C24H24N4O4/c1-29-21-8-4-19(5-9-21)24(16-28-18-25-17-26-28)31-15-23(32-24)14-30-22-10-6-20(7-11-22)27-12-2-3-13-27/h2-13,17-18,23H,14-16H2,1H3
InChIKeyOACLVHZXQWSPIB-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.42
Rot. Bonds8

About 1-[[2-(4-methoxyphenyl)-4-[(4-pyrrol-1-ylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

1-[[2-(4-methoxyphenyl)-4-[(4-pyrrol-1-ylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole (PubChem CID 23460916) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 1-[[2-(4-methoxyphenyl)-4-[(4-pyrrol-1-ylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[2-(4-methoxyphenyl)-4-[(4-pyrrol-1-ylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
PubChem CID23460916
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name1-[[2-(4-methoxyphenyl)-4-[(4-pyrrol-1-ylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILESCOc1ccc(C2(Cn3cncn3)OCC(COc3ccc(-n4cccc4)cc3)O2)cc1
InChIInChI=1S/C24H24N4O4/c1-29-21-8-4-19(5-9-21)24(16-28-18-25-17-26-28)31-15-23(32-24)14-30-22-10-6-20(7-11-22)27-12-2-3-13-27/h2-13,17-18,23H,14-16H2,1H3
InChIKeyOACLVHZXQWSPIB-UHFFFAOYSA-N
XLogP3.42
TPSA72.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[[2-(4-chlorophenyl)-4-(naphthalen-2-yloxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 71602518
4-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,2,4-triazole
CID 23460951
ethane;1-[4-[4-[4-[[2-phenyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4H-imidazol-5-one
CID 161426042
1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine
CID 54163876
1-[[2-phenyl-4-(propan-2-yloxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 129132218
2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 68564425
1-[[(2R,4S)-2-(1-benzofuran-2-yl)-4-(phenoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 3062605
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-[[2-(2,4-dichlorophenyl)-4-[[4-(3-methylpyrazol-1-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 13019865
[4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-phenylmethanone
CID 54492013
1-[4-[4-[4-[[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-(1-iodo-3-oxobutan-2-yl)imidazolidin-2-one
CID 70437946
1-[[(2R,4S)-2-(1-benzofuran-2-yl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 3062603

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methoxyphenyl)-4-[(4-pyrrol-1-ylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[2-(4-methoxyphenyl)-4-[(4-pyrrol-1-ylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole (CID 23460916) is 1-[[2-(4-methoxyphenyl)-4-[(4-pyrrol-1-ylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[2-(4-methoxyphenyl)-4-[(4-pyrrol-1-ylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[2-(4-methoxyphenyl)-4-[(4-pyrrol-1-ylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole is COc1ccc(C2(Cn3cncn3)OCC(COc3ccc(-n4cccc4)cc3)O2)cc1.
What is the InChIKey of 1-[[2-(4-methoxyphenyl)-4-[(4-pyrrol-1-ylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is OACLVHZXQWSPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-29-21-8-4-19(5-9-21)24(16-28-18-25-17-26-28)31-15-23(32-24)14-30-22-10-6-20(7-11-22)27-12-2-3-13-27/h2-13,17-18,23H,14-16H2,1H3.
What are the key properties of 1-[[2-(4-methoxyphenyl)-4-[(4-pyrrol-1-ylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
1-[[2-(4-methoxyphenyl)-4-[(4-pyrrol-1-ylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 432.48 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methoxyphenyl)-4-[(4-pyrrol-1-ylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 23460916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).