2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C19H19N5O3S — CID 2387424

IUPAC2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2N)cc1
InChIInChI=1S/C19H19N5O3S/c1-12-2-4-13(5-3-12)18-22-23-19(24(18)20)28-11-17(25)21-14-6-7-15-16(10-14)27-9-8-26-15/h2-7,10H,8-9,11,20H2,1H3,(H,21,25)
InChIKeyURUNWFBBMREIQL-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.47
Rot. Bonds5

About 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 2387424) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID2387424
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2N)cc1
InChIInChI=1S/C19H19N5O3S/c1-12-2-4-13(5-3-12)18-22-23-19(24(18)20)28-11-17(25)21-14-6-7-15-16(10-14)27-9-8-26-15/h2-7,10H,8-9,11,20H2,1H3,(H,21,25)
InChIKeyURUNWFBBMREIQL-UHFFFAOYSA-N
XLogP2.47
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,3-Dihydro-1,4-benzodioxin-6-YL)-2-((4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 2060509
N-[4-(benzyloxy)phenyl]-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1090785
N-(2,3-Dihydro-1,4-benzodioxin-6-YL)-2-{[4-ethyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 1071797
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-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(4-ethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 652351
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-(2,3-Dihydro-1,4-benzodioxin-6-YL)-2-((4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 1071820
2-((4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-N-(4-ethoxyphenyl)acetamide
CID 645628
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-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[4-(3-methoxy-propyl)-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 651838

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 2387424) is 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is Cc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is URUNWFBBMREIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-12-2-4-13(5-3-12)18-22-23-19(24(18)20)28-11-17(25)21-14-6-7-15-16(10-14)27-9-8-26-15/h2-7,10H,8-9,11,20H2,1H3,(H,21,25).
What are the key properties of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 397.46 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 2387424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).