2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C22H22N4O3S — CID 650950

IUPAC2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCn1c(Cc2ccc3c(c2)OCO3)nnc1SCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C22H22N4O3S/c1-25-20(11-15-6-7-18-19(10-15)29-14-28-18)23-24-22(25)30-13-21(27)26-9-8-16-4-2-3-5-17(16)12-26/h2-7,10H,8-9,11-14H2,1H3
InChIKeyWWZRLPFUNNIFRG-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.81
Rot. Bonds5

About 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 650950) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID650950
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCn1c(Cc2ccc3c(c2)OCO3)nnc1SCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C22H22N4O3S/c1-25-20(11-15-6-7-18-19(10-15)29-14-28-18)23-24-22(25)30-13-21(27)26-9-8-16-4-2-3-5-17(16)12-26/h2-7,10H,8-9,11-14H2,1H3
InChIKeyWWZRLPFUNNIFRG-UHFFFAOYSA-N
XLogP2.81
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1451189
2-{[5-(1,3-benzodioxol-5-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 2136441
2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 1435263
2-(5-Benzo[1,3]dioxol-5-ylmethyl-4-cyclohexyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-tert-butyl-acetamide
CID 645929
(5-Benzo[1,3]dioxol-5-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid cyclohexyl ester
CID 646853
2-(5-Benzo[1,3]dioxol-5-ylmethyl-4-cyclohexyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 650741
N-Benzo[1,3]dioxol-5-ylmethyl-2-[5-(3-hydroxy-naphthalen-2-yl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 653412
2-(5-Benzo[1,3]dioxol-5-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone
CID 1428962
2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 1428995
N-Benzo[1,3]dioxol-5-ylmethyl-2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1451366
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2125027
3-(1,3-Benzodioxol-5-yl)-5-benzylsulfanyl-4-methyl-1,2,4-triazole
CID 2947484

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 650950) is 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is Cn1c(Cc2ccc3c(c2)OCO3)nnc1SCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is WWZRLPFUNNIFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-25-20(11-15-6-7-18-19(10-15)29-14-28-18)23-24-22(25)30-13-21(27)26-9-8-16-4-2-3-5-17(16)12-26/h2-7,10H,8-9,11-14H2,1H3.
What are the key properties of 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 422.51 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 650950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).