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

C17H14BrClN4OS — CID 35989116

IUPACN-(2-bromo-4-methylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2n[nH]c(-c3ccc(Cl)cc3)n2)c(Br)c1
InChIInChI=1S/C17H14BrClN4OS/c1-10-2-7-14(13(18)8-10)20-15(24)9-25-17-21-16(22-23-17)11-3-5-12(19)6-4-11/h2-8H,9H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyWFZLRJKWXIWQAC-UHFFFAOYSA-N
MW437.75 g/mol
LogP4.93
Rot. Bonds5

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

N-(2-bromo-4-methylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 35989116) has the molecular formula C17H14BrClN4OS and a molecular weight of 437.75 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID35989116
Molecular FormulaC17H14BrClN4OS
Molecular Weight437.75 g/mol
Exact Mass435.98
IUPAC NameN-(2-bromo-4-methylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2n[nH]c(-c3ccc(Cl)cc3)n2)c(Br)c1
InChIInChI=1S/C17H14BrClN4OS/c1-10-2-7-14(13(18)8-10)20-15(24)9-25-17-21-16(22-23-17)11-3-5-12(19)6-4-11/h2-8H,9H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyWFZLRJKWXIWQAC-UHFFFAOYSA-N
XLogP4.93
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.75
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-(2-bromo-4-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7723816
N-(5-chloro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3979106
N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3268735
N-(2-chloro-4-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7723703
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 1296701
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 4025081
N-(2,4-dimethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7538472
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 35989085
N-(4-fluoro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25239272
N-(5-chloro-2-cyanophenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21381111
N-(4-bromo-2-methylphenyl)-2-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 17495984
N-(2,5-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 959558

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 35989116) is N-(2-bromo-4-methylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2n[nH]c(-c3ccc(Cl)cc3)n2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WFZLRJKWXIWQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN4OS/c1-10-2-7-14(13(18)8-10)20-15(24)9-25-17-21-16(22-23-17)11-3-5-12(19)6-4-11/h2-8H,9H2,1H3,(H,20,24)(H,21,22,23).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-bromo-4-methylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 437.75 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 35989116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).