N-(2-benzylphenyl)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H19BrN4OS — CID 2085565

IUPACN-(2-benzylphenyl)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2ccccc2Br)n1)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C23H19BrN4OS/c24-19-12-6-5-11-18(19)22-26-23(28-27-22)30-15-21(29)25-20-13-7-4-10-17(20)14-16-8-2-1-3-9-16/h1-13H,14-15H2,(H,25,29)(H,26,27,28)
InChIKeyFNIAOXFGUPWVEV-UHFFFAOYSA-N
MW479.40 g/mol
LogP5.56
Rot. Bonds7

About N-(2-benzylphenyl)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-benzylphenyl)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2085565) has the molecular formula C23H19BrN4OS and a molecular weight of 479.40 g/mol. Its IUPAC name is N-(2-benzylphenyl)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-benzylphenyl)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2085565
Molecular FormulaC23H19BrN4OS
Molecular Weight479.40 g/mol
Exact Mass478.05
IUPAC NameN-(2-benzylphenyl)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2ccccc2Br)n1)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C23H19BrN4OS/c24-19-12-6-5-11-18(19)22-26-23(28-27-22)30-15-21(29)25-20-13-7-4-10-17(20)14-16-8-2-1-3-9-16/h1-13H,14-15H2,(H,25,29)(H,26,27,28)
InChIKeyFNIAOXFGUPWVEV-UHFFFAOYSA-N
XLogP5.56
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.40
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2087888
N-(2-benzylphenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42410952
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide
CID 8809393
2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 6457970
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 7398798
N-benzyl-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
CID 2083176
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 92645043
N-(2-bromo-4-nitrophenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41237347
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide
CID 5109617
N-(2-ethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398808
N-(3-chloro-2-methylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398766
N-(4-chlorophenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1203143

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylphenyl)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-benzylphenyl)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2085565) is N-(2-benzylphenyl)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-benzylphenyl)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-benzylphenyl)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1n[nH]c(-c2ccccc2Br)n1)Nc1ccccc1Cc1ccccc1.
What is the InChIKey of N-(2-benzylphenyl)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FNIAOXFGUPWVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4OS/c24-19-12-6-5-11-18(19)22-26-23(28-27-22)30-15-21(29)25-20-13-7-4-10-17(20)14-16-8-2-1-3-9-16/h1-13H,14-15H2,(H,25,29)(H,26,27,28).
What are the key properties of N-(2-benzylphenyl)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-benzylphenyl)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 479.40 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylphenyl)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2085565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).