2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide

C22H25BrN4OS — CID 126115283

IUPAC2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2CC(C)C)c(Br)c1
InChIInChI=1S/C22H25BrN4OS/c1-15(2)13-27-20(12-17-7-5-4-6-8-17)25-26-22(27)29-14-21(28)24-19-10-9-16(3)11-18(19)23/h4-11,15H,12-14H2,1-3H3,(H,24,28)
InChIKeyZTJCTMBNOULQAS-UHFFFAOYSA-N
MW473.44 g/mol
LogP5.33
Rot. Bonds8

About 2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide

2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide (PubChem CID 126115283) has the molecular formula C22H25BrN4OS and a molecular weight of 473.44 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
PubChem CID126115283
Molecular FormulaC22H25BrN4OS
Molecular Weight473.44 g/mol
Exact Mass472.09
IUPAC Name2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2CC(C)C)c(Br)c1
InChIInChI=1S/C22H25BrN4OS/c1-15(2)13-27-20(12-17-7-5-4-6-8-17)25-26-22(27)29-14-21(28)24-19-10-9-16(3)11-18(19)23/h4-11,15H,12-14H2,1-3H3,(H,24,28)
InChIKeyZTJCTMBNOULQAS-UHFFFAOYSA-N
XLogP5.33
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.44
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide with MolForge

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Related Compounds

2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
CID 4713880
2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2,6-dimethylphenyl)acetamide
CID 126107601
2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 126111051
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide
CID 7681766
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide
CID 16513843
N-(2,5-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126102158
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1144309
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
CID 1147417
N-[(4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126218009
N-(2-bromo-4-methylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2407115
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide
CID 126102010
3-[[2-[[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521836

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide?
The IUPAC name of 2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide (CID 126115283) is 2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2CC(C)C)c(Br)c1.
What is the InChIKey of 2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide?
The InChIKey is ZTJCTMBNOULQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4OS/c1-15(2)13-27-20(12-17-7-5-4-6-8-17)25-26-22(27)29-14-21(28)24-19-10-9-16(3)11-18(19)23/h4-11,15H,12-14H2,1-3H3,(H,24,28).
What are the key properties of 2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide?
2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide has a molecular weight of 473.44 g/mol, XLogP of 5.33, 8 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-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide is sourced from PubChem (CID 126115283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).