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

C20H21BrN4OS — CID 16513843

IUPAC2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C20H21BrN4OS/c1-3-25-18(12-15-7-5-4-6-8-15)23-24-20(25)27-13-19(26)22-17-10-9-16(21)11-14(17)2/h4-11H,3,12-13H2,1-2H3,(H,22,26)
InChIKeyQUMAGRUMLVRSRX-UHFFFAOYSA-N
MW445.39 g/mol
LogP4.69
Rot. Bonds7

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

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide (PubChem CID 16513843) has the molecular formula C20H21BrN4OS and a molecular weight of 445.39 g/mol. Its IUPAC name is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide
PubChem CID16513843
Molecular FormulaC20H21BrN4OS
Molecular Weight445.39 g/mol
Exact Mass444.06
IUPAC Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C20H21BrN4OS/c1-3-25-18(12-15-7-5-4-6-8-15)23-24-20(25)27-13-19(26)22-17-10-9-16(21)11-14(17)2/h4-11H,3,12-13H2,1-2H3,(H,22,26)
InChIKeyQUMAGRUMLVRSRX-UHFFFAOYSA-N
XLogP4.69
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide
CID 126102010
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-(3-methylphenyl)acetamide
CID 1144309
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
CID 3167043
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 7681615
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17302872
N-(4-bromo-2-methylphenyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042613
2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1021615
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7681620
N-(4-bromo-2-methylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126359457
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-2-pyridinyl)acetamide
CID 126174272
3-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-chlorobenzoic acid
CID 3893885

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide?
The IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide (CID 16513843) is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide?
The canonical SMILES for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide is CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1C.
What is the InChIKey of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide?
The InChIKey is QUMAGRUMLVRSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4OS/c1-3-25-18(12-15-7-5-4-6-8-15)23-24-20(25)27-13-19(26)22-17-10-9-16(21)11-14(17)2/h4-11H,3,12-13H2,1-2H3,(H,22,26).
What are the key properties of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide?
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide has a molecular weight of 445.39 g/mol, XLogP of 4.69, 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-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide is sourced from PubChem (CID 16513843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).