3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole

C20H21N3O3S — CID 43030980

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole
SMILESCn1c(SCCCOc2ccccc2)nnc1C1COc2ccccc2O1
InChIInChI=1S/C20H21N3O3S/c1-23-19(18-14-25-16-10-5-6-11-17(16)26-18)21-22-20(23)27-13-7-12-24-15-8-3-2-4-9-15/h2-6,8-11,18H,7,12-14H2,1H3
InChIKeyJGFFUTCHZZGAFY-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.89
Rot. Bonds7

About 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole

3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole (PubChem CID 43030980) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole
PubChem CID43030980
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole
SMILESCn1c(SCCCOc2ccccc2)nnc1C1COc2ccccc2O1
InChIInChI=1S/C20H21N3O3S/c1-23-19(18-14-25-16-10-5-6-11-17(16)26-18)21-22-20(23)27-13-7-12-24-15-8-3-2-4-9-15/h2-6,8-11,18H,7,12-14H2,1H3
InChIKeyJGFFUTCHZZGAFY-UHFFFAOYSA-N
XLogP3.89
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole
CID 42976683
4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide
CID 55399909
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 46810808
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 40953286
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 42975093
N-benzyl-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 46668963
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazole
CID 46672765
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
2-chloro-3-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 40987087
3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole
CID 46540414
3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
CID 46518464
4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole
CID 31279243

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole (CID 43030980) is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole is Cn1c(SCCCOc2ccccc2)nnc1C1COc2ccccc2O1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole?
The InChIKey is JGFFUTCHZZGAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-23-19(18-14-25-16-10-5-6-11-17(16)26-18)21-22-20(23)27-13-7-12-24-15-8-3-2-4-9-15/h2-6,8-11,18H,7,12-14H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole?
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole has a molecular weight of 383.47 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 43030980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).