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

C22H25N5O2S — CID 4555219

IUPAC2-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3C)n2C)cc1C
InChIInChI=1S/C22H25N5O2S/c1-14-9-10-17(11-16(14)3)23-21(29)13-30-22-26-25-19(27(22)4)12-20(28)24-18-8-6-5-7-15(18)2/h5-11H,12-13H2,1-4H3,(H,23,29)(H,24,28)
InChIKeyVGDRJZPYZUULGL-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.65
Rot. Bonds7

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

2-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide (PubChem CID 4555219) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
PubChem CID4555219
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name2-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3C)n2C)cc1C
InChIInChI=1S/C22H25N5O2S/c1-14-9-10-17(11-16(14)3)23-21(29)13-30-22-26-25-19(27(22)4)12-20(28)24-18-8-6-5-7-15(18)2/h5-11H,12-13H2,1-4H3,(H,23,29)(H,24,28)
InChIKeyVGDRJZPYZUULGL-UHFFFAOYSA-N
XLogP3.65
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethylphenyl)-2-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3275671
N-(3,4-dimethylphenyl)-2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 3164752
N-(3,4-dimethylphenyl)-2-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 5186877
2-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
CID 2224388
N-(3,4-dimethylphenyl)-2-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3344559
2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
CID 6495547
N-(2-ethylphenyl)-2-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3646511
2-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 3964467
N-(3,4-dichlorophenyl)-2-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 126363833
N-(3,4-dimethylphenyl)-2-[4-methyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 4023167
N-(3-chloro-4-methylphenyl)-2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 3164689
N-(3,4-dimethylphenyl)-2-[4-methyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3616522

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide (CID 4555219) is 2-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3C)n2C)cc1C.
What is the InChIKey of 2-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide?
The InChIKey is VGDRJZPYZUULGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-14-9-10-17(11-16(14)3)23-21(29)13-30-22-26-25-19(27(22)4)12-20(28)24-18-8-6-5-7-15(18)2/h5-11H,12-13H2,1-4H3,(H,23,29)(H,24,28).
What are the key properties of 2-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide?
2-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 423.54 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 4555219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).