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

C23H18FN5O2S — CID 24661396

IUPAC2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzoylphenyl)acetamide
SMILESNn1c(SCC(=O)Nc2ccccc2C(=O)c2ccccc2)nnc1-c1ccccc1F
InChIInChI=1S/C23H18FN5O2S/c24-18-12-6-4-10-16(18)22-27-28-23(29(22)25)32-14-20(30)26-19-13-7-5-11-17(19)21(31)15-8-2-1-3-9-15/h1-13H,14,25H2,(H,26,30)
InChIKeyZKBQKIRPLVGHDJ-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.76
Rot. Bonds7

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

2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzoylphenyl)acetamide (PubChem CID 24661396) has the molecular formula C23H18FN5O2S and a molecular weight of 447.50 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzoylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzoylphenyl)acetamide
PubChem CID24661396
Molecular FormulaC23H18FN5O2S
Molecular Weight447.50 g/mol
Exact Mass447.12
IUPAC Name2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzoylphenyl)acetamide
SMILESNn1c(SCC(=O)Nc2ccccc2C(=O)c2ccccc2)nnc1-c1ccccc1F
InChIInChI=1S/C23H18FN5O2S/c24-18-12-6-4-10-16(18)22-27-28-23(29(22)25)32-14-20(30)26-19-13-7-5-11-17(19)21(31)15-8-2-1-3-9-15/h1-13H,14,25H2,(H,26,30)
InChIKeyZKBQKIRPLVGHDJ-UHFFFAOYSA-N
XLogP3.76
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2558994
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide
CID 42029070
methyl 2-[[2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 7955172
N-(2-acetylphenyl)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7184055
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 29312254
N-(2-acetylphenyl)-2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2705874
N-(2-benzoylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2521602
N-(4-fluorophenyl)-2-[[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 27942660
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 35985809
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 2558653
2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 3164807
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 4559004

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzoylphenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzoylphenyl)acetamide (CID 24661396) is 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzoylphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzoylphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzoylphenyl)acetamide is Nn1c(SCC(=O)Nc2ccccc2C(=O)c2ccccc2)nnc1-c1ccccc1F.
What is the InChIKey of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzoylphenyl)acetamide?
The InChIKey is ZKBQKIRPLVGHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O2S/c24-18-12-6-4-10-16(18)22-27-28-23(29(22)25)32-14-20(30)26-19-13-7-5-11-17(19)21(31)15-8-2-1-3-9-15/h1-13H,14,25H2,(H,26,30).
What are the key properties of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzoylphenyl)acetamide?
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzoylphenyl)acetamide has a molecular weight of 447.50 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzoylphenyl)acetamide is sourced from PubChem (CID 24661396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).