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

C18H16BrFN4OS — CID 18272078

IUPAC2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1Cc1ccccc1
InChIInChI=1S/C18H16BrFN4OS/c1-12-22-23-18(24(12)10-13-5-3-2-4-6-13)26-11-17(25)21-16-8-7-14(19)9-15(16)20/h2-9H,10-11H2,1H3,(H,21,25)
InChIKeyGCRYFBZRWOKRAT-UHFFFAOYSA-N
MW435.32 g/mol
LogP4.27
Rot. Bonds6

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

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide (PubChem CID 18272078) has the molecular formula C18H16BrFN4OS and a molecular weight of 435.32 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
PubChem CID18272078
Molecular FormulaC18H16BrFN4OS
Molecular Weight435.32 g/mol
Exact Mass434.02
IUPAC Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1Cc1ccccc1
InChIInChI=1S/C18H16BrFN4OS/c1-12-22-23-18(24(12)10-13-5-3-2-4-6-13)26-11-17(25)21-16-8-7-14(19)9-15(16)20/h2-9H,10-11H2,1H3,(H,21,25)
InChIKeyGCRYFBZRWOKRAT-UHFFFAOYSA-N
XLogP4.27
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
CID 4640901
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-5-methylphenyl)acetamide
CID 35625345
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide
CID 40918479
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 1151547
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
CID 2465391
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 1136092
N-(4-bromo-2-fluorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16541604
2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 2504804
N-(4-bromo-2-fluorophenyl)-2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2945455
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 4853834
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
CID 2530193
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 16512160

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide?
The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide (CID 18272078) is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide?
The canonical SMILES for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide is Cc1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide?
The InChIKey is GCRYFBZRWOKRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN4OS/c1-12-22-23-18(24(12)10-13-5-3-2-4-6-13)26-11-17(25)21-16-8-7-14(19)9-15(16)20/h2-9H,10-11H2,1H3,(H,21,25).
What are the key properties of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide?
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide has a molecular weight of 435.32 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide is sourced from PubChem (CID 18272078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).