4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]triazole

C18H22N6O2 — CID 95215260

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]triazole
SMILESCC(C)C[C@@H](c1ncnn1C)n1cc(-c2ccc3c(c2)OCCO3)nn1
InChIInChI=1S/C18H22N6O2/c1-12(2)8-15(18-19-11-20-23(18)3)24-10-14(21-22-24)13-4-5-16-17(9-13)26-7-6-25-16/h4-5,9-12,15H,6-8H2,1-3H3/t15-/m0/s1
InChIKeyWHWFNDBIADTMAV-HNNXBMFYSA-N
MW354.41 g/mol
LogP2.48
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]triazole

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]triazole (PubChem CID 95215260) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]triazole.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]triazole
PubChem CID95215260
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]triazole
SMILESCC(C)C[C@@H](c1ncnn1C)n1cc(-c2ccc3c(c2)OCCO3)nn1
InChIInChI=1S/C18H22N6O2/c1-12(2)8-15(18-19-11-20-23(18)3)24-10-14(21-22-24)13-4-5-16-17(9-13)26-7-6-25-16/h4-5,9-12,15H,6-8H2,1-3H3/t15-/m0/s1
InChIKeyWHWFNDBIADTMAV-HNNXBMFYSA-N
XLogP2.48
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-diethylimidazo[1,2-b][1,2,4]triazine
CID 95833368
2-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridinyl]acetonitrile
CID 117001960
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]triazole
CID 56701998
3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzonitrile
CID 156834094
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 55035052
7-chloro-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 125435352
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanal
CID 83841501
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-ethylimidazo[1,2-a]pyridine
CID 2812399
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,3-oxazole
CID 82127137
3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine
CID 59341830
2-[(2S)-2-(4-chloropyrazol-1-yl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole
CID 29091666
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole
CID 147188821

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]triazole?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]triazole (CID 95215260) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]triazole.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]triazole?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]triazole is CC(C)C[C@@H](c1ncnn1C)n1cc(-c2ccc3c(c2)OCCO3)nn1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]triazole?
The InChIKey is WHWFNDBIADTMAV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-12(2)8-15(18-19-11-20-23(18)3)24-10-14(21-22-24)13-4-5-16-17(9-13)26-7-6-25-16/h4-5,9-12,15H,6-8H2,1-3H3/t15-/m0/s1.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]triazole?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]triazole has a molecular weight of 354.41 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]triazole is sourced from PubChem (CID 95215260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).