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

C19H18N4O4S — CID 1252086

IUPACN-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1O
InChIInChI=1S/C19H18N4O4S/c1-2-23-18(13-5-3-4-6-14(13)24)21-22-19(23)28-10-17(25)20-12-7-8-15-16(9-12)27-11-26-15/h3-9,24H,2,10-11H2,1H3,(H,20,25)
InChIKeyXBXFKYLICJNQPK-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.13
Rot. Bonds6

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

N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1252086) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1252086
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1O
InChIInChI=1S/C19H18N4O4S/c1-2-23-18(13-5-3-4-6-14(13)24)21-22-19(23)28-10-17(25)20-12-7-8-15-16(9-12)27-11-26-15/h3-9,24H,2,10-11H2,1H3,(H,20,25)
InChIKeyXBXFKYLICJNQPK-UHFFFAOYSA-N
XLogP3.13
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1264532
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-Benzo[1,3]dioxol-5-yl-2-(5-benzyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 655999
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)thio]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2214925
N-(benzo[d][1,3]dioxol-5-yl)-2-((3-(p-tolyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 7119342
N-Benzo[1,3]dioxol-5-yl-2-(4-benzyl-5-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 646015
2-(5-Benzyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-acetamide
CID 649735
N-Benzo[1,3]dioxol-5-yl-2-(4-methyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 651696
N-(1,3-benzodioxol-5-yl)-2-{[5-phenyl-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 665192
N-(1,3-benzodioxol-5-yl)-2-{[5-(2-methoxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 665367
2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 1242202
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]thio]acetamide
CID 1248871

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1252086) is N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1O.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XBXFKYLICJNQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-2-23-18(13-5-3-4-6-14(13)24)21-22-19(23)28-10-17(25)20-12-7-8-15-16(9-12)27-11-26-15/h3-9,24H,2,10-11H2,1H3,(H,20,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 398.44 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1252086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).