2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide

C27H28N4OS — CID 16526791

IUPAC2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
SMILESCc1ccc(-n2c(Cc3ccccc3)nnc2SC(C)C(=O)Nc2ccccc2C)c(C)c1
InChIInChI=1S/C27H28N4OS/c1-18-14-15-24(20(3)16-18)31-25(17-22-11-6-5-7-12-22)29-30-27(31)33-21(4)26(32)28-23-13-9-8-10-19(23)2/h5-16,21H,17H2,1-4H3,(H,28,32)
InChIKeyDAFFUXAEQIMCKZ-UHFFFAOYSA-N
MW456.62 g/mol
LogP5.90
Rot. Bonds7

About 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide

2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide (PubChem CID 16526791) has the molecular formula C27H28N4OS and a molecular weight of 456.62 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
PubChem CID16526791
Molecular FormulaC27H28N4OS
Molecular Weight456.62 g/mol
Exact Mass456.20
IUPAC Name2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
SMILESCc1ccc(-n2c(Cc3ccccc3)nnc2SC(C)C(=O)Nc2ccccc2C)c(C)c1
InChIInChI=1S/C27H28N4OS/c1-18-14-15-24(20(3)16-18)31-25(17-22-11-6-5-7-12-22)29-30-27(31)33-21(4)26(32)28-23-13-9-8-10-19(23)2/h5-16,21H,17H2,1-4H3,(H,28,32)
InChIKeyDAFFUXAEQIMCKZ-UHFFFAOYSA-N
XLogP5.90
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 45020890
(2R)-2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 51465567
1-[2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxamide
CID 85480221
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 29383691
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 3140110
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-fluorophenyl)propanamide
CID 24602503
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
CID 40608187
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide
CID 30383715
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide
CID 16526793
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(dicyclopropylmethyl)acetamide
CID 31052227
(2S)-2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7257131
N-(2,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51234940

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide?
The IUPAC name of 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide (CID 16526791) is 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide.
What is the SMILES notation for 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide?
The canonical SMILES for 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide is Cc1ccc(-n2c(Cc3ccccc3)nnc2SC(C)C(=O)Nc2ccccc2C)c(C)c1.
What is the InChIKey of 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide?
The InChIKey is DAFFUXAEQIMCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4OS/c1-18-14-15-24(20(3)16-18)31-25(17-22-11-6-5-7-12-22)29-30-27(31)33-21(4)26(32)28-23-13-9-8-10-19(23)2/h5-16,21H,17H2,1-4H3,(H,28,32).
What are the key properties of 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide?
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide has a molecular weight of 456.62 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide is sourced from PubChem (CID 16526791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).