N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H19ClN4O4S — CID 2660048

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H19ClN4O4S/c1-25-18(10-27-15-5-3-14(21)4-6-15)23-24-20(25)30-11-19(26)22-9-13-2-7-16-17(8-13)29-12-28-16/h2-8H,9-12H2,1H3,(H,22,26)
InChIKeyQDTGFSKZOKXJMW-UHFFFAOYSA-N
MW446.92 g/mol
LogP3.18
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2660048) has the molecular formula C20H19ClN4O4S and a molecular weight of 446.92 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2660048
Molecular FormulaC20H19ClN4O4S
Molecular Weight446.92 g/mol
Exact Mass446.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H19ClN4O4S/c1-25-18(10-27-15-5-3-14(21)4-6-15)23-24-20(25)30-11-19(26)22-9-13-2-7-16-17(8-13)29-12-28-16/h2-8H,9-12H2,1H3,(H,22,26)
InChIKeyQDTGFSKZOKXJMW-UHFFFAOYSA-N
XLogP3.18
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.92
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 2662806
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2694823
3-[[5-(1,3-benzodioxol-5-yloxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7424849
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 21373823
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7427352
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4231183
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17136987
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864075
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1081020
3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2550386
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 654951
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetamide
CID 42739340

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2660048) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QDTGFSKZOKXJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4S/c1-25-18(10-27-15-5-3-14(21)4-6-15)23-24-20(25)30-11-19(26)22-9-13-2-7-16-17(8-13)29-12-28-16/h2-8H,9-12H2,1H3,(H,22,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 446.92 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2660048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).