N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H23BrN4OS — CID 126364146

IUPACN-(4-bromo-2,3-dimethylphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(-c2nnc(SCC(=O)Nc3ccc(Br)c(C)c3C)n2-c2ccccc2)c1
InChIInChI=1S/C25H23BrN4OS/c1-16-8-7-9-19(14-16)24-28-29-25(30(24)20-10-5-4-6-11-20)32-15-23(31)27-22-13-12-21(26)17(2)18(22)3/h4-14H,15H2,1-3H3,(H,27,31)
InChIKeyMRPYECLMNWOJEY-UHFFFAOYSA-N
MW507.46 g/mol
LogP6.35
Rot. Bonds6

About N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126364146) has the molecular formula C25H23BrN4OS and a molecular weight of 507.46 g/mol. Its IUPAC name is N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2,3-dimethylphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID126364146
Molecular FormulaC25H23BrN4OS
Molecular Weight507.46 g/mol
Exact Mass506.08
IUPAC NameN-(4-bromo-2,3-dimethylphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(-c2nnc(SCC(=O)Nc3ccc(Br)c(C)c3C)n2-c2ccccc2)c1
InChIInChI=1S/C25H23BrN4OS/c1-16-8-7-9-19(14-16)24-28-29-25(30(24)20-10-5-4-6-11-20)32-15-23(31)27-22-13-12-21(26)17(2)18(22)3/h4-14H,15H2,1-3H3,(H,27,31)
InChIKeyMRPYECLMNWOJEY-UHFFFAOYSA-N
XLogP6.35
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.46
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(4-bromo-2-fluorophenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 39918486
N-(3-chloro-2-methylphenyl)-2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126106125
N-(3-fluorophenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4042404
N-(4-bromo-2-chlorophenyl)-2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126095496
N-(2,3-dimethylphenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995094
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxy-5-methylphenyl)acetamide
CID 134052232
N-(3,4-dichlorophenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5301966
N-(2-bromo-4-methylphenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126105214
1-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 4587115
N-(3-methyl-1,2-oxazol-5-yl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78835409
2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2044546
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 1023204

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126364146) is N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(Br)c(C)c3C)n2-c2ccccc2)c1.
What is the InChIKey of N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is MRPYECLMNWOJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN4OS/c1-16-8-7-9-19(14-16)24-28-29-25(30(24)20-10-5-4-6-11-20)32-15-23(31)27-22-13-12-21(26)17(2)18(22)3/h4-14H,15H2,1-3H3,(H,27,31).
What are the key properties of N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 507.46 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126364146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).