2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methylbenzamide

C21H23N5O2S — CID 78892510

IUPAC2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methylbenzamide
SMILESCc1ccc(C)c(-n2c(C)nnc2SCC(=O)Nc2cccc(C)c2C(N)=O)c1
InChIInChI=1S/C21H23N5O2S/c1-12-8-9-13(2)17(10-12)26-15(4)24-25-21(26)29-11-18(27)23-16-7-5-6-14(3)19(16)20(22)28/h5-10H,11H2,1-4H3,(H2,22,28)(H,23,27)
InChIKeyNSJCCZHYMFHASM-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.33
Rot. Bonds6

About 2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methylbenzamide

2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methylbenzamide (PubChem CID 78892510) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methylbenzamide.

Molecular Properties

Compound Name2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methylbenzamide
PubChem CID78892510
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methylbenzamide
SMILESCc1ccc(C)c(-n2c(C)nnc2SCC(=O)Nc2cccc(C)c2C(N)=O)c1
InChIInChI=1S/C21H23N5O2S/c1-12-8-9-13(2)17(10-12)26-15(4)24-25-21(26)29-11-18(27)23-16-7-5-6-14(3)19(16)20(22)28/h5-10H,11H2,1-4H3,(H2,22,28)(H,23,27)
InChIKeyNSJCCZHYMFHASM-UHFFFAOYSA-N
XLogP3.33
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methylbenzamide with MolForge

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Related Compounds

N-(2,5-dimethylphenyl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40550229
3-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,2-dimethylbenzamide
CID 55660861
N-[2-(difluoromethylsulfanyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55338588
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78856886
2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanamide
CID 78773211
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-pyrazol-1-ylpropyl)acetamide
CID 138038396
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
CID 55371877
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 55334790
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 40549952
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55336414
2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 16512966
N-(2-methylphenyl)-2-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35395894

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methylbenzamide?
The IUPAC name of 2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methylbenzamide (CID 78892510) is 2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methylbenzamide.
What is the SMILES notation for 2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methylbenzamide?
The canonical SMILES for 2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methylbenzamide is Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)Nc2cccc(C)c2C(N)=O)c1.
What is the InChIKey of 2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methylbenzamide?
The InChIKey is NSJCCZHYMFHASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-12-8-9-13(2)17(10-12)26-15(4)24-25-21(26)29-11-18(27)23-16-7-5-6-14(3)19(16)20(22)28/h5-10H,11H2,1-4H3,(H2,22,28)(H,23,27).
What are the key properties of 2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methylbenzamide?
2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methylbenzamide has a molecular weight of 409.52 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methylbenzamide is sourced from PubChem (CID 78892510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).