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

C16H12BrFN4OS — CID 7314902

IUPACN-(4-bromo-2-fluorophenyl)-2-[(2-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1ncnn1-c1ccccc1)Nc1ccc(Br)cc1F
InChIInChI=1S/C16H12BrFN4OS/c17-11-6-7-14(13(18)8-11)21-15(23)9-24-16-19-10-20-22(16)12-4-2-1-3-5-12/h1-8,10H,9H2,(H,21,23)
InChIKeyWDEAWCNXRSOJNT-UHFFFAOYSA-N
MW407.27 g/mol
LogP3.90
Rot. Bonds5

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

N-(4-bromo-2-fluorophenyl)-2-[(2-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7314902) has the molecular formula C16H12BrFN4OS and a molecular weight of 407.27 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-[(2-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-[(2-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7314902
Molecular FormulaC16H12BrFN4OS
Molecular Weight407.27 g/mol
Exact Mass405.99
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-[(2-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1ncnn1-c1ccccc1)Nc1ccc(Br)cc1F
InChIInChI=1S/C16H12BrFN4OS/c17-11-6-7-14(13(18)8-11)21-15(23)9-24-16-19-10-20-22(16)12-4-2-1-3-5-12/h1-8,10H,9H2,(H,21,23)
InChIKeyWDEAWCNXRSOJNT-UHFFFAOYSA-N
XLogP3.90
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[(2-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[(2-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7314902) is N-(4-bromo-2-fluorophenyl)-2-[(2-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-[(2-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-[(2-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1ncnn1-c1ccccc1)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-[(2-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is WDEAWCNXRSOJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN4OS/c17-11-6-7-14(13(18)8-11)21-15(23)9-24-16-19-10-20-22(16)12-4-2-1-3-5-12/h1-8,10H,9H2,(H,21,23).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-[(2-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-bromo-2-fluorophenyl)-2-[(2-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 407.27 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-[(2-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7314902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).