2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide

C22H15BrCl2N4OS — CID 45134191

IUPAC2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
SMILESO=C(CSc1nnc(-c2ccccc2Br)n1-c1ccccc1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C22H15BrCl2N4OS/c23-16-10-5-4-9-15(16)21-27-28-22(29(21)14-7-2-1-3-8-14)31-13-19(30)26-20-17(24)11-6-12-18(20)25/h1-12H,13H2,(H,26,30)
InChIKeyJVJVPCYLRWODHW-UHFFFAOYSA-N
MW534.27 g/mol
LogP6.73
Rot. Bonds6

About 2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide

2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide (PubChem CID 45134191) has the molecular formula C22H15BrCl2N4OS and a molecular weight of 534.27 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
PubChem CID45134191
Molecular FormulaC22H15BrCl2N4OS
Molecular Weight534.27 g/mol
Exact Mass531.95
IUPAC Name2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
SMILESO=C(CSc1nnc(-c2ccccc2Br)n1-c1ccccc1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C22H15BrCl2N4OS/c23-16-10-5-4-9-15(16)21-27-28-22(29(21)14-7-2-1-3-8-14)31-13-19(30)26-20-17(24)11-6-12-18(20)25/h1-12H,13H2,(H,26,30)
InChIKeyJVJVPCYLRWODHW-UHFFFAOYSA-N
XLogP6.73
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.27
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide with MolForge

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Related Compounds

2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 40930902
N-(3-bromophenyl)-2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 45134052
N-(3-bromophenyl)-2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042290
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112779858
N-(2-bromophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1022869
N-(2,6-dichlorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27778728
2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 137058538
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2042261
2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 29172805
2-[[5-(2-chlorophenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 3259018
2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 3137163
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 7590618

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide?
The IUPAC name of 2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide (CID 45134191) is 2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide?
The canonical SMILES for 2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide is O=C(CSc1nnc(-c2ccccc2Br)n1-c1ccccc1)Nc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide?
The InChIKey is JVJVPCYLRWODHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrCl2N4OS/c23-16-10-5-4-9-15(16)21-27-28-22(29(21)14-7-2-1-3-8-14)31-13-19(30)26-20-17(24)11-6-12-18(20)25/h1-12H,13H2,(H,26,30).
What are the key properties of 2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide?
2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide has a molecular weight of 534.27 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide is sourced from PubChem (CID 45134191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).