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

C21H20N6O3S — CID 53128206

IUPACN-(4-methoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3nc(-c4ccc(C)cc4)no3)n2C)cc1
InChIInChI=1S/C21H20N6O3S/c1-13-4-6-14(7-5-13)18-23-20(30-26-18)19-24-25-21(27(19)2)31-12-17(28)22-15-8-10-16(29-3)11-9-15/h4-11H,12H2,1-3H3,(H,22,28)
InChIKeyIRMMNGHLPAATDT-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.58
Rot. Bonds7

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

N-(4-methoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 53128206) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID53128206
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC NameN-(4-methoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3nc(-c4ccc(C)cc4)no3)n2C)cc1
InChIInChI=1S/C21H20N6O3S/c1-13-4-6-14(7-5-13)18-23-20(30-26-18)19-24-25-21(27(19)2)31-12-17(28)22-15-8-10-16(29-3)11-9-15/h4-11H,12H2,1-3H3,(H,22,28)
InChIKeyIRMMNGHLPAATDT-UHFFFAOYSA-N
XLogP3.58
TPSA107.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 53128146
N-(4-ethylphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128181
N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128222
2-[[4-ethyl-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 53011806
N-(4-fluorophenyl)-2-[[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128299
N-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7813065
N-(4-ethylphenyl)-2-[[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128256
N-(2,5-dimethoxyphenyl)-2-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128148
N-(2,4-dimethoxyphenyl)-2-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128128
2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 53128236
N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128182
N-(2-chloro-4-methylphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128197

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 53128206) is N-(4-methoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nnc(-c3nc(-c4ccc(C)cc4)no3)n2C)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is IRMMNGHLPAATDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-13-4-6-14(7-5-13)18-23-20(30-26-18)19-24-25-21(27(19)2)31-12-17(28)22-15-8-10-16(29-3)11-9-15/h4-11H,12H2,1-3H3,(H,22,28).
What are the key properties of N-(4-methoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-methoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 436.50 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 53128206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).