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

C21H23BrFN5OS — CID 4640901

IUPAC2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
SMILESCC(c1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C21H23BrFN5OS/c1-14(27(2)3)20-25-26-21(28(20)12-15-7-5-4-6-8-15)30-13-19(29)24-18-10-9-16(22)11-17(18)23/h4-11,14H,12-13H2,1-3H3,(H,24,29)
InChIKeyCRGSJDZZHZBVNZ-UHFFFAOYSA-N
MW492.42 g/mol
LogP4.58
Rot. Bonds8

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

2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide (PubChem CID 4640901) has the molecular formula C21H23BrFN5OS and a molecular weight of 492.42 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
PubChem CID4640901
Molecular FormulaC21H23BrFN5OS
Molecular Weight492.42 g/mol
Exact Mass491.08
IUPAC Name2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
SMILESCC(c1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C21H23BrFN5OS/c1-14(27(2)3)20-25-26-21(28(20)12-15-7-5-4-6-8-15)30-13-19(29)24-18-10-9-16(22)11-17(18)23/h4-11,14H,12-13H2,1-3H3,(H,24,29)
InChIKeyCRGSJDZZHZBVNZ-UHFFFAOYSA-N
XLogP4.58
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.42
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
CID 18272078
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 16512160
N-(4-bromo-2-fluorophenyl)-2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2945455
N-(3-acetylphenyl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2087382
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
CID 2465391
N-(4-bromo-2-fluorophenyl)-2-[[4-ethyl-5-[1-(2-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867576
N-[(1R)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126351483
N-(4-bromo-2-fluorophenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869082
2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 5243342
N-(4-bromo-2-fluorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16541604
N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868354
N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869264

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide?
The IUPAC name of 2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide (CID 4640901) is 2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide?
The canonical SMILES for 2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide is CC(c1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1Cc1ccccc1)N(C)C.
What is the InChIKey of 2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide?
The InChIKey is CRGSJDZZHZBVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFN5OS/c1-14(27(2)3)20-25-26-21(28(20)12-15-7-5-4-6-8-15)30-13-19(29)24-18-10-9-16(22)11-17(18)23/h4-11,14H,12-13H2,1-3H3,(H,24,29).
What are the key properties of 2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide?
2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide has a molecular weight of 492.42 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide is sourced from PubChem (CID 4640901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).