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

C18H16BrFN4OS — CID 2197190

IUPACN-(4-bromo-2-fluorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2C)cc1
InChIInChI=1S/C18H16BrFN4OS/c1-11-3-5-12(6-4-11)17-22-23-18(24(17)2)26-10-16(25)21-15-8-7-13(19)9-14(15)20/h3-9H,10H2,1-2H3,(H,21,25)
InChIKeySOTUGBJEWPZGAM-UHFFFAOYSA-N
MW435.32 g/mol
LogP4.42
Rot. Bonds5

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

N-(4-bromo-2-fluorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2197190) has the molecular formula C18H16BrFN4OS and a molecular weight of 435.32 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2197190
Molecular FormulaC18H16BrFN4OS
Molecular Weight435.32 g/mol
Exact Mass434.02
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2C)cc1
InChIInChI=1S/C18H16BrFN4OS/c1-11-3-5-12(6-4-11)17-22-23-18(24(17)2)26-10-16(25)21-15-8-7-13(19)9-14(15)20/h3-9H,10H2,1-2H3,(H,21,25)
InChIKeySOTUGBJEWPZGAM-UHFFFAOYSA-N
XLogP4.42
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-2-fluorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16541604
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-(2,5-dimethylphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3445729
N-(5-bromo-2-pyridinyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730184
N-(4-bromo-2-fluorophenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 45364173
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16518765
N-(2,4-dimethylphenyl)-2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1076945
N-(4-bromo-2-fluorophenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 39918486
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 126176771
N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1160644
N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2196793

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2197190) is N-(4-bromo-2-fluorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2C)cc1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SOTUGBJEWPZGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN4OS/c1-11-3-5-12(6-4-11)17-22-23-18(24(17)2)26-10-16(25)21-15-8-7-13(19)9-14(15)20/h3-9H,10H2,1-2H3,(H,21,25).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromo-2-fluorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 435.32 g/mol, XLogP of 4.42, 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-fluorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2197190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).