2-[[4-(2,5-dimethylphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

C20H20N6O3S — CID 651746

IUPAC2-[[4-(2,5-dimethylphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
SMILESCc1ccc(C)c(-n2c(SCC(=O)Nc3nonc3C)nnc2-c2ccoc2C)c1
InChIInChI=1S/C20H20N6O3S/c1-11-5-6-12(2)16(9-11)26-19(15-7-8-28-14(15)4)22-23-20(26)30-10-17(27)21-18-13(3)24-29-25-18/h5-9H,10H2,1-4H3,(H,21,25,27)
InChIKeyZDAOANRKDFEZFD-UHFFFAOYSA-N
MW424.49 g/mol
LogP3.87
Rot. Bonds6

About 2-[[4-(2,5-dimethylphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

2-[[4-(2,5-dimethylphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide (PubChem CID 651746) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is 2-[[4-(2,5-dimethylphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(2,5-dimethylphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
PubChem CID651746
Molecular FormulaC20H20N6O3S
Molecular Weight424.49 g/mol
Exact Mass424.13
IUPAC Name2-[[4-(2,5-dimethylphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
SMILESCc1ccc(C)c(-n2c(SCC(=O)Nc3nonc3C)nnc2-c2ccoc2C)c1
InChIInChI=1S/C20H20N6O3S/c1-11-5-6-12(2)16(9-11)26-19(15-7-8-28-14(15)4)22-23-20(26)30-10-17(27)21-18-13(3)24-29-25-18/h5-9H,10H2,1-4H3,(H,21,25,27)
InChIKeyZDAOANRKDFEZFD-UHFFFAOYSA-N
XLogP3.87
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-dimethylphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide?
The IUPAC name of 2-[[4-(2,5-dimethylphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide (CID 651746) is 2-[[4-(2,5-dimethylphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide.
What is the SMILES notation for 2-[[4-(2,5-dimethylphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide?
The canonical SMILES for 2-[[4-(2,5-dimethylphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide is Cc1ccc(C)c(-n2c(SCC(=O)Nc3nonc3C)nnc2-c2ccoc2C)c1.
What is the InChIKey of 2-[[4-(2,5-dimethylphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide?
The InChIKey is ZDAOANRKDFEZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S/c1-11-5-6-12(2)16(9-11)26-19(15-7-8-28-14(15)4)22-23-20(26)30-10-17(27)21-18-13(3)24-29-25-18/h5-9H,10H2,1-4H3,(H,21,25,27).
What are the key properties of 2-[[4-(2,5-dimethylphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide?
2-[[4-(2,5-dimethylphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide has a molecular weight of 424.49 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-dimethylphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide is sourced from PubChem (CID 651746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).