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

C20H20N4O3S — CID 2090086

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1-c1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)n1C
InChIInChI=1S/C20H20N4O3S/c1-13-5-3-4-6-15(13)19-22-23-20(24(19)2)28-11-18(25)21-10-14-7-8-16-17(9-14)27-12-26-16/h3-9H,10-12H2,1-2H3,(H,21,25)
InChIKeyQBAGMXCAJNOJTQ-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.93
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2090086) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2090086
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1-c1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)n1C
InChIInChI=1S/C20H20N4O3S/c1-13-5-3-4-6-15(13)19-22-23-20(24(19)2)28-11-18(25)21-10-14-7-8-16-17(9-14)27-12-26-16/h3-9H,10-12H2,1-2H3,(H,21,25)
InChIKeyQBAGMXCAJNOJTQ-UHFFFAOYSA-N
XLogP2.93
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1451189
2-{[5-(1,3-benzodioxol-5-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 2136441
2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 1435263
2-[(4-allyl-5-pyridin-3-yl-4H-1,2,4-triazol-3-yl)thio]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 1510250
2-(5-Benzo[1,3]dioxol-5-ylmethyl-4-cyclohexyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-tert-butyl-acetamide
CID 645929
(5-Benzo[1,3]dioxol-5-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid cyclohexyl ester
CID 646853
N-Benzo[1,3]dioxol-5-ylmethyl-2-(1-cyclohexyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 647143
N-Benzo[1,3]dioxol-5-ylmethyl-2-(1-propyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 648292
N-Benzo[1,3]dioxol-5-ylmethyl-2-[4-isobutyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 650082
2-(5-Benzo[1,3]dioxol-5-ylmethyl-4-cyclohexyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 650741
2-(5-Benzo[1,3]dioxol-5-ylmethyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-ethanone
CID 650950
N-Benzo[1,3]dioxol-5-ylmethyl-2-[5-(3-hydroxy-naphthalen-2-yl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 653412

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2090086) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccccc1-c1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)n1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QBAGMXCAJNOJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-13-5-3-4-6-15(13)19-22-23-20(24(19)2)28-11-18(25)21-10-14-7-8-16-17(9-14)27-12-26-16/h3-9H,10-12H2,1-2H3,(H,21,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 396.47 g/mol, XLogP of 2.93, 6 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-ylmethyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2090086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).