2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C20H20N4O3S — CID 649735

IUPAC2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H20N4O3S/c1-24-18(11-14-5-3-2-4-6-14)22-23-20(24)28-13-19(25)21-15-7-8-16-17(12-15)27-10-9-26-16/h2-8,12H,9-11,13H2,1H3,(H,21,25)
InChIKeyZIAMKZFHEBCXIZ-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.91
Rot. Bonds6

About 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 649735) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID649735
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H20N4O3S/c1-24-18(11-14-5-3-2-4-6-14)22-23-20(24)28-13-19(25)21-15-7-8-16-17(12-15)27-10-9-26-16/h2-8,12H,9-11,13H2,1H3,(H,21,25)
InChIKeyZIAMKZFHEBCXIZ-UHFFFAOYSA-N
XLogP2.91
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 649735) is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is ZIAMKZFHEBCXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-24-18(11-14-5-3-2-4-6-14)22-23-20(24)28-13-19(25)21-15-7-8-16-17(12-15)27-10-9-26-16/h2-8,12H,9-11,13H2,1H3,(H,21,25).
What are the key properties of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 396.47 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 649735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).