1-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one

C24H25N3O5S — CID 3459357

IUPAC1-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1nnc(C2COc3ccccc3O2)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H25N3O5S/c1-24(2,3)21(28)14-33-23-26-25-22(20-13-31-16-6-4-5-7-18(16)32-20)27(23)15-8-9-17-19(12-15)30-11-10-29-17/h4-9,12,20H,10-11,13-14H2,1-3H3
InChIKeyMKAGQJVMJLEYLL-UHFFFAOYSA-N
MW467.55 g/mol
LogP4.26
Rot. Bonds5

About 1-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one

1-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one (PubChem CID 3459357) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is 1-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
PubChem CID3459357
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Name1-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1nnc(C2COc3ccccc3O2)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H25N3O5S/c1-24(2,3)21(28)14-33-23-26-25-22(20-13-31-16-6-4-5-7-18(16)32-20)27(23)15-8-9-17-19(12-15)30-11-10-29-17/h4-9,12,20H,10-11,13-14H2,1-3H3
InChIKeyMKAGQJVMJLEYLL-UHFFFAOYSA-N
XLogP4.26
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one with MolForge

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Related Compounds

2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2350681
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1039930
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 2415831
methyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 2347451
1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2496608
2-[[4-amino-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7860910
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 34504660
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55405000
N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 16764975
2-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 2898012
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 1239634
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 43001517

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one (CID 3459357) is 1-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CSc1nnc(C2COc3ccccc3O2)n1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The InChIKey is MKAGQJVMJLEYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-24(2,3)21(28)14-33-23-26-25-22(20-13-31-16-6-4-5-7-18(16)32-20)27(23)15-8-9-17-19(12-15)30-11-10-29-17/h4-9,12,20H,10-11,13-14H2,1-3H3.
What are the key properties of 1-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one?
1-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one has a molecular weight of 467.55 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 3459357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).