2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide

C21H20N4O3S — CID 6500866

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N4O3S/c1-3-10-25-20(15-8-9-17-18(11-15)28-13-27-17)23-24-21(25)29-12-19(26)22-16-7-5-4-6-14(16)2/h3-9,11H,1,10,12-13H2,2H3,(H,22,26)
InChIKeyBBVPTZVMZLFJEA-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.90
Rot. Bonds7

About 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide

2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 6500866) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
PubChem CID6500866
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N4O3S/c1-3-10-25-20(15-8-9-17-18(11-15)28-13-27-17)23-24-21(25)29-12-19(26)22-16-7-5-4-6-14(16)2/h3-9,11H,1,10,12-13H2,2H3,(H,22,26)
InChIKeyBBVPTZVMZLFJEA-UHFFFAOYSA-N
XLogP3.90
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 6500877
2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 6500867
N-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2121911
N-(1,3-benzodioxol-5-yl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042400
N-(2-methylphenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720306
2-[[5-(1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 6500847
N-(2-ethylphenyl)-2-[[5-(5-ethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19718775
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 5039036
2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 6500810
2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 2927029
2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 19731121
2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 6500860

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 6500866) is 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The InChIKey is BBVPTZVMZLFJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-3-10-25-20(15-8-9-17-18(11-15)28-13-27-17)23-24-21(25)29-12-19(26)22-16-7-5-4-6-14(16)2/h3-9,11H,1,10,12-13H2,2H3,(H,22,26).
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 408.48 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 6500866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).