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

C16H17N3O3 — CID 21154021

IUPAC1-[[2-(1-benzofuran-2-yl)-4-methyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole
SMILESCC1CCOC(Cn2cncn2)(c2cc3ccccc3o2)O1
InChIInChI=1S/C16H17N3O3/c1-12-6-7-20-16(22-12,9-19-11-17-10-18-19)15-8-13-4-2-3-5-14(13)21-15/h2-5,8,10-12H,6-7,9H2,1H3
InChIKeyFZLVHAJCOZSNSP-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.70
Rot. Bonds3

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

1-[[2-(1-benzofuran-2-yl)-4-methyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole (PubChem CID 21154021) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 1-[[2-(1-benzofuran-2-yl)-4-methyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[2-(1-benzofuran-2-yl)-4-methyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole
PubChem CID21154021
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name1-[[2-(1-benzofuran-2-yl)-4-methyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole
SMILESCC1CCOC(Cn2cncn2)(c2cc3ccccc3o2)O1
InChIInChI=1S/C16H17N3O3/c1-12-6-7-20-16(22-12,9-19-11-17-10-18-19)15-8-13-4-2-3-5-14(13)21-15/h2-5,8,10-12H,6-7,9H2,1H3
InChIKeyFZLVHAJCOZSNSP-UHFFFAOYSA-N
XLogP2.70
TPSA62.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-[[(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-[[2-(1-benzofuran-2-yl)-4,4,6-trimethyl-1,3-dioxan-2-yl]methyl]imidazole
CID 11971832
1-[[2-(1-benzofuran-2-yl)-4-propyl-1,3-dioxolan-2-yl]methyl]imidazole
CID 11971831
1-[(4-methyl-2-naphthalen-2-yl-1,3-dioxan-2-yl)methyl]imidazole;hydrochloride
CID 12698934
[2-(5,7-dichloro-1-benzofuran-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 11971792
1-[[2-(1-benzofuran-2-yl)-4-(propoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 11971830
1-[[(2R,4S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 174889200
1-[[2-(2,4-difluorophenyl)-4-methyloxetan-2-yl]methyl]-1,2,4-triazole
CID 15008578

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1-benzofuran-2-yl)-4-methyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[2-(1-benzofuran-2-yl)-4-methyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole (CID 21154021) is 1-[[2-(1-benzofuran-2-yl)-4-methyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[2-(1-benzofuran-2-yl)-4-methyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[2-(1-benzofuran-2-yl)-4-methyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole is CC1CCOC(Cn2cncn2)(c2cc3ccccc3o2)O1.
What is the InChIKey of 1-[[2-(1-benzofuran-2-yl)-4-methyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is FZLVHAJCOZSNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-12-6-7-20-16(22-12,9-19-11-17-10-18-19)15-8-13-4-2-3-5-14(13)21-15/h2-5,8,10-12H,6-7,9H2,1H3.
What are the key properties of 1-[[2-(1-benzofuran-2-yl)-4-methyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole?
1-[[2-(1-benzofuran-2-yl)-4-methyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 299.33 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1-benzofuran-2-yl)-4-methyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 21154021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).