[(2S,4S)-2-(4-bromophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate

C20H18BrN3O4 — CID 18605079

IUPAC[(2S,4S)-2-(4-bromophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate
SMILESO=C(OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(Br)cc2)O1)c1ccccc1
InChIInChI=1S/C20H18BrN3O4/c21-17-8-6-16(7-9-17)20(12-24-14-22-13-23-24)27-11-18(28-20)10-26-19(25)15-4-2-1-3-5-15/h1-9,13-14,18H,10-12H2/t18-,20-/m1/s1
InChIKeyHXYDXVUJYWYFGD-UYAOXDASSA-N
MW444.29 g/mol
LogP3.17
Rot. Bonds6

About [(2S,4S)-2-(4-bromophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate

[(2S,4S)-2-(4-bromophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate (PubChem CID 18605079) has the molecular formula C20H18BrN3O4 and a molecular weight of 444.29 g/mol. Its IUPAC name is [(2S,4S)-2-(4-bromophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,4S)-2-(4-bromophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate
PubChem CID18605079
Molecular FormulaC20H18BrN3O4
Molecular Weight444.29 g/mol
Exact Mass443.05
IUPAC Name[(2S,4S)-2-(4-bromophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate
SMILESO=C(OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(Br)cc2)O1)c1ccccc1
InChIInChI=1S/C20H18BrN3O4/c21-17-8-6-16(7-9-17)20(12-24-14-22-13-23-24)27-11-18(28-20)10-26-19(25)15-4-2-1-3-5-15/h1-9,13-14,18H,10-12H2/t18-,20-/m1/s1
InChIKeyHXYDXVUJYWYFGD-UYAOXDASSA-N
XLogP3.17
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,4S)-2-(4-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 13263560
1-[[2-phenyl-4-(propan-2-yloxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 129132218
[(2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 143933599
[(4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 67001670
[(4S)-2-(chloromethyl)-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate
CID 58526629
[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 21281912
1-[[2-(4-chlorophenyl)-4-(naphthalen-2-yloxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 71602518
[(2R,4S)-2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanethiol
CID 10380776
1-[[2-(4-methoxyphenyl)-4-[(4-pyrrol-1-ylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 23460916
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
[(2S,4R)-2-(4-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 15314297
1-[[2-(4-chlorophenyl)-4-[2-(2-ethoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 123422774

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-(4-bromophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate?
The IUPAC name of [(2S,4S)-2-(4-bromophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate (CID 18605079) is [(2S,4S)-2-(4-bromophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate.
What is the SMILES notation for [(2S,4S)-2-(4-bromophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate?
The canonical SMILES for [(2S,4S)-2-(4-bromophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate is O=C(OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(Br)cc2)O1)c1ccccc1.
What is the InChIKey of [(2S,4S)-2-(4-bromophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate?
The InChIKey is HXYDXVUJYWYFGD-UYAOXDASSA-N. The full InChI is InChI=1S/C20H18BrN3O4/c21-17-8-6-16(7-9-17)20(12-24-14-22-13-23-24)27-11-18(28-20)10-26-19(25)15-4-2-1-3-5-15/h1-9,13-14,18H,10-12H2/t18-,20-/m1/s1.
What are the key properties of [(2S,4S)-2-(4-bromophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate?
[(2S,4S)-2-(4-bromophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate has a molecular weight of 444.29 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-(4-bromophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate is sourced from PubChem (CID 18605079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).