2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2,6-dimethylphenyl)acetamide

C23H27BrN4OS — CID 126107601

IUPAC2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2,6-dimethylphenyl)acetamide
SMILESCc1cc(Br)cc(C)c1NC(=O)CSc1nnc(Cc2ccccc2)n1CC(C)C
InChIInChI=1S/C23H27BrN4OS/c1-15(2)13-28-20(12-18-8-6-5-7-9-18)26-27-23(28)30-14-21(29)25-22-16(3)10-19(24)11-17(22)4/h5-11,15H,12-14H2,1-4H3,(H,25,29)
InChIKeyAUNUNGIPVHGRRS-UHFFFAOYSA-N
MW487.47 g/mol
LogP5.64
Rot. Bonds8

About 2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2,6-dimethylphenyl)acetamide

2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2,6-dimethylphenyl)acetamide (PubChem CID 126107601) has the molecular formula C23H27BrN4OS and a molecular weight of 487.47 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2,6-dimethylphenyl)acetamide
PubChem CID126107601
Molecular FormulaC23H27BrN4OS
Molecular Weight487.47 g/mol
Exact Mass486.11
IUPAC Name2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2,6-dimethylphenyl)acetamide
SMILESCc1cc(Br)cc(C)c1NC(=O)CSc1nnc(Cc2ccccc2)n1CC(C)C
InChIInChI=1S/C23H27BrN4OS/c1-15(2)13-28-20(12-18-8-6-5-7-9-18)26-27-23(28)30-14-21(29)25-22-16(3)10-19(24)11-17(22)4/h5-11,15H,12-14H2,1-4H3,(H,25,29)
InChIKeyAUNUNGIPVHGRRS-UHFFFAOYSA-N
XLogP5.64
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.47
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2,6-dimethylphenyl)acetamide with MolForge

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Related Compounds

2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
CID 126115283
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-(4-bromo-2-methylphenyl)acetamide
CID 16513843
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 40616254
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-ethyl-6-methylphenyl)acetamide
CID 126110391
N-[[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126068251
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
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1144309
4-[[2-[[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521857
N-(4-bromophenyl)-2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126100459
N-[(4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126218009

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2,6-dimethylphenyl)acetamide (CID 126107601) is 2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2,6-dimethylphenyl)acetamide is Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(Cc2ccccc2)n1CC(C)C.
What is the InChIKey of 2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2,6-dimethylphenyl)acetamide?
The InChIKey is AUNUNGIPVHGRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4OS/c1-15(2)13-28-20(12-18-8-6-5-7-9-18)26-27-23(28)30-14-21(29)25-22-16(3)10-19(24)11-17(22)4/h5-11,15H,12-14H2,1-4H3,(H,25,29).
What are the key properties of 2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2,6-dimethylphenyl)acetamide?
2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2,6-dimethylphenyl)acetamide has a molecular weight of 487.47 g/mol, XLogP of 5.64, 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-(4-bromo-2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 126107601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).