N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H22N4O3S — CID 8582050

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1n[nH]c(-c2ccc(C)cc2)n1
InChIInChI=1S/C21H22N4O3S/c1-3-25(11-15-6-9-17-18(10-15)28-13-27-17)19(26)12-29-21-22-20(23-24-21)16-7-4-14(2)5-8-16/h4-10H,3,11-13H2,1-2H3,(H,22,23,24)
InChIKeyLBYWYXSPDCTJON-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.65
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 8582050) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID8582050
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1n[nH]c(-c2ccc(C)cc2)n1
InChIInChI=1S/C21H22N4O3S/c1-3-25(11-15-6-9-17-18(10-15)28-13-27-17)19(26)12-29-21-22-20(23-24-21)16-7-4-14(2)5-8-16/h4-10H,3,11-13H2,1-2H3,(H,22,23,24)
InChIKeyLBYWYXSPDCTJON-UHFFFAOYSA-N
XLogP3.65
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-ethylacetamide
CID 8806585
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-pyrimidin-2-ylsulfanylacetamide
CID 9202279
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3968822
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanyl-N-ethylacetamide
CID 8842844
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24573502
2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573207
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8848507
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8582045
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 8884982
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-ethylacetamide
CID 55402339
N,N-diethyl-4-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 7818217
2-[ethyl-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-propan-2-ylacetamide
CID 17445468

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 8582050) is N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1n[nH]c(-c2ccc(C)cc2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LBYWYXSPDCTJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-3-25(11-15-6-9-17-18(10-15)28-13-27-17)19(26)12-29-21-22-20(23-24-21)16-7-4-14(2)5-8-16/h4-10H,3,11-13H2,1-2H3,(H,22,23,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 410.50 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 8582050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).