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

C19H18BrClN4OS — CID 2196793

IUPACN-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1c(Br)ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)c1C
InChIInChI=1S/C19H18BrClN4OS/c1-11-12(2)16(9-8-15(11)20)22-17(26)10-27-19-24-23-18(25(19)3)13-4-6-14(21)7-5-13/h4-9H,10H2,1-3H3,(H,22,26)
InChIKeyPJWVOESWQOBJFZ-UHFFFAOYSA-N
MW465.80 g/mol
LogP5.25
Rot. Bonds5

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

N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2196793) has the molecular formula C19H18BrClN4OS and a molecular weight of 465.80 g/mol. Its IUPAC name is N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2196793
Molecular FormulaC19H18BrClN4OS
Molecular Weight465.80 g/mol
Exact Mass464.01
IUPAC NameN-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1c(Br)ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)c1C
InChIInChI=1S/C19H18BrClN4OS/c1-11-12(2)16(9-8-15(11)20)22-17(26)10-27-19-24-23-18(25(19)3)13-4-6-14(21)7-5-13/h4-9H,10H2,1-3H3,(H,22,26)
InChIKeyPJWVOESWQOBJFZ-UHFFFAOYSA-N
XLogP5.25
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.80
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 3916653
N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2193605
N-(2-bromophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1163903
N-(2,4-dichlorophenyl)-2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729123
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 126176771
N-(4-bromo-2-fluorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2197190
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16518765
N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126361067
N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995837
N-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide
CID 126346845
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1262578
2-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide
CID 126358986

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2196793) is N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1c(Br)ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)c1C.
What is the InChIKey of N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PJWVOESWQOBJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClN4OS/c1-11-12(2)16(9-8-15(11)20)22-17(26)10-27-19-24-23-18(25(19)3)13-4-6-14(21)7-5-13/h4-9H,10H2,1-3H3,(H,22,26).
What are the key properties of N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 465.80 g/mol, XLogP of 5.25, 5 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-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2196793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).