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

C23H20N4O4S — CID 646452

IUPACN-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2ccoc2C)cc1
InChIInChI=1S/C23H20N4O4S/c1-14-3-6-17(7-4-14)27-22(18-9-10-29-15(18)2)25-26-23(27)32-12-21(28)24-16-5-8-19-20(11-16)31-13-30-19/h3-11H,12-13H2,1-2H3,(H,24,28)
InChIKeyLMMLKZBINPJIBG-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.60
Rot. Bonds6

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

N-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 646452) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID646452
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2ccoc2C)cc1
InChIInChI=1S/C23H20N4O4S/c1-14-3-6-17(7-4-14)27-22(18-9-10-29-15(18)2)25-26-23(27)32-12-21(28)24-16-5-8-19-20(11-16)31-13-30-19/h3-11H,12-13H2,1-2H3,(H,24,28)
InChIKeyLMMLKZBINPJIBG-UHFFFAOYSA-N
XLogP4.60
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,4-Dimethoxy-phenyl)-2-(4-furan-2-ylmethyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 2048611
N-Benzo[1,3]dioxol-5-yl-2-[5-(2-methyl-furan-3-yl)-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 647788
N-tert-Butyl-2-[4-(3-methoxy-phenyl)-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 648340
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
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
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[5-(2-furyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1248838
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]thio]acetamide
CID 1248871
2-[(4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-1,3-benzodioxol-5-ylacetamide
CID 1264941
N-(4-Methoxy-phenyl)-2-[5-(2-methyl-furan-3-yl)-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 3213708
N-[3-(1,3-benzodioxol-5-yl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 52946457
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[4-(furan-2-ylmethyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 2039337

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 646452) is N-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2ccoc2C)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LMMLKZBINPJIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-14-3-6-17(7-4-14)27-22(18-9-10-29-15(18)2)25-26-23(27)32-12-21(28)24-16-5-8-19-20(11-16)31-13-30-19/h3-11H,12-13H2,1-2H3,(H,24,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 448.50 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 646452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).