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

C20H21N5O2S — CID 986416

IUPAC2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccccc3)n2C)cc1
InChIInChI=1S/C20H21N5O2S/c1-14-8-10-16(11-9-14)21-18(26)12-17-23-24-20(25(17)2)28-13-19(27)22-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,21,26)(H,22,27)
InChIKeyQTDGPTRAGGISPL-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.04
Rot. Bonds7

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

2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide (PubChem CID 986416) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
PubChem CID986416
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccccc3)n2C)cc1
InChIInChI=1S/C20H21N5O2S/c1-14-8-10-16(11-9-14)21-18(26)12-17-23-24-20(25(17)2)28-13-19(27)22-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,21,26)(H,22,27)
InChIKeyQTDGPTRAGGISPL-UHFFFAOYSA-N
XLogP3.04
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide (CID 986416) is 2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccccc3)n2C)cc1.
What is the InChIKey of 2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is QTDGPTRAGGISPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-14-8-10-16(11-9-14)21-18(26)12-17-23-24-20(25(17)2)28-13-19(27)22-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,21,26)(H,22,27).
What are the key properties of 2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide?
2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 395.49 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 986416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).