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

C27H27BrN4OS — CID 126110391

IUPAC2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-ethyl-6-methylphenyl)acetamide
SMILESCCc1cc(Br)cc(C)c1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(C)cc1
InChIInChI=1S/C27H27BrN4OS/c1-4-21-16-22(28)14-19(3)26(21)29-25(33)17-34-27-31-30-24(15-20-8-6-5-7-9-20)32(27)23-12-10-18(2)11-13-23/h5-14,16H,4,15,17H2,1-3H3,(H,29,33)
InChIKeyDBCIIDSOBHOQCI-UHFFFAOYSA-N
MW535.51 g/mol
LogP6.53
Rot. Bonds8

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

2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-ethyl-6-methylphenyl)acetamide (PubChem CID 126110391) has the molecular formula C27H27BrN4OS and a molecular weight of 535.51 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-ethyl-6-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-ethyl-6-methylphenyl)acetamide
PubChem CID126110391
Molecular FormulaC27H27BrN4OS
Molecular Weight535.51 g/mol
Exact Mass534.11
IUPAC Name2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-ethyl-6-methylphenyl)acetamide
SMILESCCc1cc(Br)cc(C)c1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(C)cc1
InChIInChI=1S/C27H27BrN4OS/c1-4-21-16-22(28)14-19(3)26(21)29-25(33)17-34-27-31-30-24(15-20-8-6-5-7-9-20)32(27)23-12-10-18(2)11-13-23/h5-14,16H,4,15,17H2,1-3H3,(H,29,33)
InChIKeyDBCIIDSOBHOQCI-UHFFFAOYSA-N
XLogP6.53
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.51
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126106648
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
CID 4713880
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 16513942
N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3457888
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 856461
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-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 126107151
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 3137067
2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-3-methylphenyl)acetamide
CID 126110627
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 1076623
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 1076626
2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1302920

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-ethyl-6-methylphenyl)acetamide?
The IUPAC name of 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-ethyl-6-methylphenyl)acetamide (CID 126110391) is 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-ethyl-6-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-ethyl-6-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-ethyl-6-methylphenyl)acetamide is CCc1cc(Br)cc(C)c1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(C)cc1.
What is the InChIKey of 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-ethyl-6-methylphenyl)acetamide?
The InChIKey is DBCIIDSOBHOQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN4OS/c1-4-21-16-22(28)14-19(3)26(21)29-25(33)17-34-27-31-30-24(15-20-8-6-5-7-9-20)32(27)23-12-10-18(2)11-13-23/h5-14,16H,4,15,17H2,1-3H3,(H,29,33).
What are the key properties of 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-ethyl-6-methylphenyl)acetamide?
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-ethyl-6-methylphenyl)acetamide has a molecular weight of 535.51 g/mol, XLogP of 6.53, 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-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-ethyl-6-methylphenyl)acetamide is sourced from PubChem (CID 126110391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).