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

C17H14BrFN4O2S — CID 2465391

IUPAC2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
SMILESO=C(CSc1n[nH]c(=O)n1Cc1ccccc1)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H14BrFN4O2S/c18-12-6-7-14(13(19)8-12)20-15(24)10-26-17-22-21-16(25)23(17)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,24)(H,21,25)
InChIKeyJIVDGNVDCZVNJV-UHFFFAOYSA-N
MW437.29 g/mol
LogP3.25
Rot. Bonds6

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

2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide (PubChem CID 2465391) has the molecular formula C17H14BrFN4O2S and a molecular weight of 437.29 g/mol. Its IUPAC name is 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
PubChem CID2465391
Molecular FormulaC17H14BrFN4O2S
Molecular Weight437.29 g/mol
Exact Mass436.00
IUPAC Name2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
SMILESO=C(CSc1n[nH]c(=O)n1Cc1ccccc1)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H14BrFN4O2S/c18-12-6-7-14(13(19)8-12)20-15(24)10-26-17-22-21-16(25)23(17)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,24)(H,21,25)
InChIKeyJIVDGNVDCZVNJV-UHFFFAOYSA-N
XLogP3.25
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide?
The IUPAC name of 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide (CID 2465391) is 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide?
The canonical SMILES for 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide is O=C(CSc1n[nH]c(=O)n1Cc1ccccc1)Nc1ccc(Br)cc1F.
What is the InChIKey of 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide?
The InChIKey is JIVDGNVDCZVNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN4O2S/c18-12-6-7-14(13(19)8-12)20-15(24)10-26-17-22-21-16(25)23(17)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,24)(H,21,25).
What are the key properties of 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide?
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide has a molecular weight of 437.29 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide is sourced from PubChem (CID 2465391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).