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

C23H18BrClN4OS — CID 126095496

IUPACN-(4-bromo-2-chlorophenyl)-2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(-n2c(SCC(=O)Nc3ccc(Br)cc3Cl)nnc2-c2ccccc2)c1
InChIInChI=1S/C23H18BrClN4OS/c1-15-6-5-9-18(12-15)29-22(16-7-3-2-4-8-16)27-28-23(29)31-14-21(30)26-20-11-10-17(24)13-19(20)25/h2-13H,14H2,1H3,(H,26,30)
InChIKeyNEOUVIPCYHDOQY-UHFFFAOYSA-N
MW513.85 g/mol
LogP6.39
Rot. Bonds6

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

N-(4-bromo-2-chlorophenyl)-2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126095496) has the molecular formula C23H18BrClN4OS and a molecular weight of 513.85 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID126095496
Molecular FormulaC23H18BrClN4OS
Molecular Weight513.85 g/mol
Exact Mass512.01
IUPAC NameN-(4-bromo-2-chlorophenyl)-2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(-n2c(SCC(=O)Nc3ccc(Br)cc3Cl)nnc2-c2ccccc2)c1
InChIInChI=1S/C23H18BrClN4OS/c1-15-6-5-9-18(12-15)29-22(16-7-3-2-4-8-16)27-28-23(29)31-14-21(30)26-20-11-10-17(24)13-19(20)25/h2-13H,14H2,1H3,(H,26,30)
InChIKeyNEOUVIPCYHDOQY-UHFFFAOYSA-N
XLogP6.39
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.85
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-2-chlorophenyl)-2-[[4-(4-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126102094
N-(3-chloro-2-methylphenyl)-2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126106125
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 126107768
N-(4-bromo-2-fluorophenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 39918486
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 126105462
N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126364146
N-(4-bromo-2-chlorophenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730109
N-(4-bromo-2-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126111033
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
N-(4-bromo-2-chlorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19728040
N-(3-bromophenyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4257607

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-chlorophenyl)-2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126095496) is N-(4-bromo-2-chlorophenyl)-2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)-2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cccc(-n2c(SCC(=O)Nc3ccc(Br)cc3Cl)nnc2-c2ccccc2)c1.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NEOUVIPCYHDOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrClN4OS/c1-15-6-5-9-18(12-15)29-22(16-7-3-2-4-8-16)27-28-23(29)31-14-21(30)26-20-11-10-17(24)13-19(20)25/h2-13H,14H2,1H3,(H,26,30).
What are the key properties of N-(4-bromo-2-chlorophenyl)-2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromo-2-chlorophenyl)-2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 513.85 g/mol, XLogP of 6.39, 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-chlorophenyl)-2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126095496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).