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

C23H17BrF2N4OS — CID 126109894

IUPAC2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
SMILESO=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)Nc1ccc(Br)cc1F
InChIInChI=1S/C23H17BrF2N4OS/c24-16-6-11-20(19(26)13-16)27-22(31)14-32-23-29-28-21(12-15-4-2-1-3-5-15)30(23)18-9-7-17(25)8-10-18/h1-11,13H,12,14H2,(H,27,31)
InChIKeyCJCWDRBAJJJWPC-UHFFFAOYSA-N
MW515.38 g/mol
LogP5.63
Rot. Bonds7

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

2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide (PubChem CID 126109894) has the molecular formula C23H17BrF2N4OS and a molecular weight of 515.38 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
PubChem CID126109894
Molecular FormulaC23H17BrF2N4OS
Molecular Weight515.38 g/mol
Exact Mass514.03
IUPAC Name2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
SMILESO=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)Nc1ccc(Br)cc1F
InChIInChI=1S/C23H17BrF2N4OS/c24-16-6-11-20(19(26)13-16)27-22(31)14-32-23-29-28-21(12-15-4-2-1-3-5-15)30(23)18-9-7-17(25)8-10-18/h1-11,13H,12,14H2,(H,27,31)
InChIKeyCJCWDRBAJJJWPC-UHFFFAOYSA-N
XLogP5.63
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.38
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 126096035
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-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-bromo-2-(trifluoromethyl)phenyl]acetamide
CID 126110342
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-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 39918486
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
CID 18272078
2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 7249980
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 1076626
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 978975
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
CID 2465391
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide
CID 126102010

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide?
The IUPAC name of 2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide (CID 126109894) is 2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide?
The canonical SMILES for 2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide is O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)Nc1ccc(Br)cc1F.
What is the InChIKey of 2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide?
The InChIKey is CJCWDRBAJJJWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrF2N4OS/c24-16-6-11-20(19(26)13-16)27-22(31)14-32-23-29-28-21(12-15-4-2-1-3-5-15)30(23)18-9-7-17(25)8-10-18/h1-11,13H,12,14H2,(H,27,31).
What are the key properties of 2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide?
2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide has a molecular weight of 515.38 g/mol, XLogP of 5.63, 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-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide is sourced from PubChem (CID 126109894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).