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

C16H17N3O3 — CID 24847167

IUPAC1-[[(2S,4S)-2-(1-benzofuran-2-yl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILESCC[C@H]1CO[C@](Cn2cncn2)(c2cc3ccccc3o2)O1
InChIInChI=1S/C16H17N3O3/c1-2-13-8-20-16(22-13,9-19-11-17-10-18-19)15-7-12-5-3-4-6-14(12)21-15/h3-7,10-11,13H,2,8-9H2,1H3/t13-,16-/m0/s1
InChIKeyNDNRJWWYXRNCTI-BBRMVZONSA-N
MW299.33 g/mol
LogP2.70
Rot. Bonds4

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

1-[[(2S,4S)-2-(1-benzofuran-2-yl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole (PubChem CID 24847167) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 1-[[(2S,4S)-2-(1-benzofuran-2-yl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[(2S,4S)-2-(1-benzofuran-2-yl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
PubChem CID24847167
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name1-[[(2S,4S)-2-(1-benzofuran-2-yl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILESCC[C@H]1CO[C@](Cn2cncn2)(c2cc3ccccc3o2)O1
InChIInChI=1S/C16H17N3O3/c1-2-13-8-20-16(22-13,9-19-11-17-10-18-19)15-7-12-5-3-4-6-14(12)21-15/h3-7,10-11,13H,2,8-9H2,1H3/t13-,16-/m0/s1
InChIKeyNDNRJWWYXRNCTI-BBRMVZONSA-N
XLogP2.70
TPSA62.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
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-[[(2S,4S)-2-(1-benzofuran-2-yl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole with MolForge

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Related Compounds

[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-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-propyl-1,3-dioxolan-2-yl]methyl]imidazole
CID 11971831
1-[[2-(2,4-dimethylphenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 23390444
1-[[2-(1-benzofuran-2-yl)-4-(propoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 11971830
[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-[4-chloro-2-(difluoromethoxy)phenyl]-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 23043294
1-[[2-(4-chlorophenyl)-4-(naphthalen-2-yloxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 71602518
1-[[2-(4-bromophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 3804769

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-2-(1-benzofuran-2-yl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[(2S,4S)-2-(1-benzofuran-2-yl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole (CID 24847167) is 1-[[(2S,4S)-2-(1-benzofuran-2-yl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[(2S,4S)-2-(1-benzofuran-2-yl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[(2S,4S)-2-(1-benzofuran-2-yl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole is CC[C@H]1CO[C@](Cn2cncn2)(c2cc3ccccc3o2)O1.
What is the InChIKey of 1-[[(2S,4S)-2-(1-benzofuran-2-yl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is NDNRJWWYXRNCTI-BBRMVZONSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-2-13-8-20-16(22-13,9-19-11-17-10-18-19)15-7-12-5-3-4-6-14(12)21-15/h3-7,10-11,13H,2,8-9H2,1H3/t13-,16-/m0/s1.
What are the key properties of 1-[[(2S,4S)-2-(1-benzofuran-2-yl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
1-[[(2S,4S)-2-(1-benzofuran-2-yl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 299.33 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4S)-2-(1-benzofuran-2-yl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 24847167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).