1-[[(2R,6R)-2-(1-benzofuran-2-yl)-4,4,6-trimethyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole

C18H21N3O3 — CID 3062610

IUPAC1-[[(2R,6R)-2-(1-benzofuran-2-yl)-4,4,6-trimethyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole
SMILESC[C@@H]1CC(C)(C)O[C@](Cn2cncn2)(c2cc3ccccc3o2)O1
InChIInChI=1S/C18H21N3O3/c1-13-9-17(2,3)24-18(23-13,10-21-12-19-11-20-21)16-8-14-6-4-5-7-15(14)22-16/h4-8,11-13H,9-10H2,1-3H3/t13-,18-/m1/s1
InChIKeyJQTASVIHJNIOAT-FZKQIMNGSA-N
MW327.38 g/mol
LogP3.48
Rot. Bonds3

About 1-[[(2R,6R)-2-(1-benzofuran-2-yl)-4,4,6-trimethyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole

1-[[(2R,6R)-2-(1-benzofuran-2-yl)-4,4,6-trimethyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole (PubChem CID 3062610) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-[[(2R,6R)-2-(1-benzofuran-2-yl)-4,4,6-trimethyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[(2R,6R)-2-(1-benzofuran-2-yl)-4,4,6-trimethyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole
PubChem CID3062610
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-[[(2R,6R)-2-(1-benzofuran-2-yl)-4,4,6-trimethyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole
SMILESC[C@@H]1CC(C)(C)O[C@](Cn2cncn2)(c2cc3ccccc3o2)O1
InChIInChI=1S/C18H21N3O3/c1-13-9-17(2,3)24-18(23-13,10-21-12-19-11-20-21)16-8-14-6-4-5-7-15(14)22-16/h4-8,11-13H,9-10H2,1-3H3/t13-,18-/m1/s1
InChIKeyJQTASVIHJNIOAT-FZKQIMNGSA-N
XLogP3.48
TPSA62.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[(2R,6R)-2-(1-benzofuran-2-yl)-4,4,6-trimethyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole with MolForge

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Launch Full Analysis

Related Compounds

1-[[2-(1-benzofuran-2-yl)-4-methyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole
CID 21154021
1-[[2-(1-benzofuran-2-yl)-4,4,6-trimethyl-1,3-dioxan-2-yl]methyl]imidazole
CID 11971832
1-[[(2S,4S)-2-(1-benzofuran-2-yl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 24847167
[2-(1-benzofuran-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 70500334
1-[[(2R,4S)-2-(1-benzofuran-2-yl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 3062603
1-[[(2R,4S)-2-(1-benzofuran-2-yl)-4-(phenoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 3062605
1-[(4-methyl-2-naphthalen-2-yl-1,3-dioxolan-2-yl)methyl]-1,2,4-triazole
CID 11460634
1-[[2-(1-benzofuran-2-yl)-4-propyl-1,3-dioxolan-2-yl]methyl]imidazole
CID 11971831
1-[[2-(2,4-difluorophenyl)-4-methyloxetan-2-yl]methyl]-1,2,4-triazole
CID 15008578
1-[[2-(1-benzofuran-2-yl)-4-(propoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 11971830
1-[[2-phenyl-4-(propan-2-yloxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 129132218
1-[[(2R,4S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 174889200

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,6R)-2-(1-benzofuran-2-yl)-4,4,6-trimethyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[(2R,6R)-2-(1-benzofuran-2-yl)-4,4,6-trimethyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole (CID 3062610) is 1-[[(2R,6R)-2-(1-benzofuran-2-yl)-4,4,6-trimethyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[(2R,6R)-2-(1-benzofuran-2-yl)-4,4,6-trimethyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[(2R,6R)-2-(1-benzofuran-2-yl)-4,4,6-trimethyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole is C[C@@H]1CC(C)(C)O[C@](Cn2cncn2)(c2cc3ccccc3o2)O1.
What is the InChIKey of 1-[[(2R,6R)-2-(1-benzofuran-2-yl)-4,4,6-trimethyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is JQTASVIHJNIOAT-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-13-9-17(2,3)24-18(23-13,10-21-12-19-11-20-21)16-8-14-6-4-5-7-15(14)22-16/h4-8,11-13H,9-10H2,1-3H3/t13-,18-/m1/s1.
What are the key properties of 1-[[(2R,6R)-2-(1-benzofuran-2-yl)-4,4,6-trimethyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole?
1-[[(2R,6R)-2-(1-benzofuran-2-yl)-4,4,6-trimethyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 327.38 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,6R)-2-(1-benzofuran-2-yl)-4,4,6-trimethyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 3062610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).