1-[[(2R,4S)-2-(1-benzofuran-2-yl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

C16H17N3O4 — CID 3062603

IUPAC1-[[(2R,4S)-2-(1-benzofuran-2-yl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILESCOC[C@H]1CO[C@@](Cn2cncn2)(c2cc3ccccc3o2)O1
InChIInChI=1S/C16H17N3O4/c1-20-7-13-8-21-16(23-13,9-19-11-17-10-18-19)15-6-12-4-2-3-5-14(12)22-15/h2-6,10-11,13H,7-9H2,1H3/t13-,16+/m0/s1
InChIKeyXGKPDTIWHMXLPQ-XJKSGUPXSA-N
MW315.33 g/mol
LogP1.94
Rot. Bonds5

About 1-[[(2R,4S)-2-(1-benzofuran-2-yl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

1-[[(2R,4S)-2-(1-benzofuran-2-yl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole (PubChem CID 3062603) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-[[(2R,4S)-2-(1-benzofuran-2-yl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[(2R,4S)-2-(1-benzofuran-2-yl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
PubChem CID3062603
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name1-[[(2R,4S)-2-(1-benzofuran-2-yl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILESCOC[C@H]1CO[C@@](Cn2cncn2)(c2cc3ccccc3o2)O1
InChIInChI=1S/C16H17N3O4/c1-20-7-13-8-21-16(23-13,9-19-11-17-10-18-19)15-6-12-4-2-3-5-14(12)22-15/h2-6,10-11,13H,7-9H2,1H3/t13-,16+/m0/s1
InChIKeyXGKPDTIWHMXLPQ-XJKSGUPXSA-N
XLogP1.94
TPSA71.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[(2S,4S)-2-(1-benzofuran-2-yl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 24847167
1-[[(2R,4S)-2-(1-benzofuran-2-yl)-4-(phenoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 3062605
[2-(1-benzofuran-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 70500334
1-[[2-(1-benzofuran-2-yl)-4-methyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole
CID 21154021
1-[[(2R,6R)-2-(1-benzofuran-2-yl)-4,4,6-trimethyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole
CID 3062610
1-[[2-(1-benzofuran-2-yl)-4-(propoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 11971830
1-[[2-(1-benzofuran-2-yl)-4-propyl-1,3-dioxolan-2-yl]methyl]imidazole
CID 11971831
1-[[2-(4-chlorophenyl)-4-(naphthalen-2-yloxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 71602518
1-[[2-(4-methoxyphenyl)-4-[(4-pyrrol-1-ylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 23460916
1-[[2-(2,4-dichlorophenyl)-4-(2-methoxyethoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 15917779
[2-(5,7-dichloro-1-benzofuran-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 11971792
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 54370593

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S)-2-(1-benzofuran-2-yl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[(2R,4S)-2-(1-benzofuran-2-yl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole (CID 3062603) is 1-[[(2R,4S)-2-(1-benzofuran-2-yl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[(2R,4S)-2-(1-benzofuran-2-yl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[(2R,4S)-2-(1-benzofuran-2-yl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole is COC[C@H]1CO[C@@](Cn2cncn2)(c2cc3ccccc3o2)O1.
What is the InChIKey of 1-[[(2R,4S)-2-(1-benzofuran-2-yl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is XGKPDTIWHMXLPQ-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-20-7-13-8-21-16(23-13,9-19-11-17-10-18-19)15-6-12-4-2-3-5-14(12)22-15/h2-6,10-11,13H,7-9H2,1H3/t13-,16+/m0/s1.
What are the key properties of 1-[[(2R,4S)-2-(1-benzofuran-2-yl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
1-[[(2R,4S)-2-(1-benzofuran-2-yl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 315.33 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S)-2-(1-benzofuran-2-yl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 3062603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).