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

C20H18N4O3S — CID 665192

IUPACN-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1
InChIInChI=1S/C20H18N4O3S/c1-2-10-24-19(14-6-4-3-5-7-14)22-23-20(24)28-12-18(25)21-15-8-9-16-17(11-15)27-13-26-16/h2-9,11H,1,10,12-13H2,(H,21,25)
InChIKeyWTDKFFIKQDXXNA-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.59
Rot. Bonds7

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

N-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 665192) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID665192
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1
InChIInChI=1S/C20H18N4O3S/c1-2-10-24-19(14-6-4-3-5-7-14)22-23-20(24)28-12-18(25)21-15-8-9-16-17(11-15)27-13-26-16/h2-9,11H,1,10,12-13H2,(H,21,25)
InChIKeyWTDKFFIKQDXXNA-UHFFFAOYSA-N
XLogP3.59
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.59
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

N-(1,3-benzodioxol-5-ylmethyl)-2-{[4-phenyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 661599
N-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1264532
N-(3,4-Dimethoxyphenyl)-2-((4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 662382
N-(1,3-Benzodioxol-5-YL)-2-{[4-ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 662597
N-(3,4-Dimethoxy-phenyl)-2-(4-furan-2-ylmethyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 2048611
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(4-ethyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 645084
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(4-ethyl-5-o-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 649093
N-(4-Methoxy-phenyl)-2-(4-methyl-5-o-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 650012
2-[5-(4-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 655531
N-Benzo[1,3]dioxol-5-yl-2-(5-benzyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 655999
2-{[5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-methoxyphenyl)acetamide
CID 665136
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1144272

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 665192) is N-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is WTDKFFIKQDXXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-2-10-24-19(14-6-4-3-5-7-14)22-23-20(24)28-12-18(25)21-15-8-9-16-17(11-15)27-13-26-16/h2-9,11H,1,10,12-13H2,(H,21,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 394.46 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 665192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).