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

C18H17BrN4OS — CID 4713720

IUPACN-(2-bromo-4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2)c(Br)c1
InChIInChI=1S/C18H17BrN4OS/c1-12-8-9-16(15(19)10-12)20-17(24)11-25-18-22-21-13(2)23(18)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,20,24)
InChIKeyXMKNTAPBMSBGCL-UHFFFAOYSA-N
MW417.33 g/mol
LogP4.38
Rot. Bonds5

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

N-(2-bromo-4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4713720) has the molecular formula C18H17BrN4OS and a molecular weight of 417.33 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4713720
Molecular FormulaC18H17BrN4OS
Molecular Weight417.33 g/mol
Exact Mass416.03
IUPAC NameN-(2-bromo-4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2)c(Br)c1
InChIInChI=1S/C18H17BrN4OS/c1-12-8-9-16(15(19)10-12)20-17(24)11-25-18-22-21-13(2)23(18)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,20,24)
InChIKeyXMKNTAPBMSBGCL-UHFFFAOYSA-N
XLogP4.38
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-bromo-4-methyl-phenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1296487
N-(2-bromophenyl)-2-[[5-methyl-4-(4-methyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 10434734
N-(2-bromophenyl)-2-[[4-(2,4-dimethyl-1-naphthyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 10480336
N-(2-bromophenyl)-2-[[4-[4-(dimethylamino)-1-naphthyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073626
2-((5-Methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)thio)-N-phenylacetamide
CID 865210
N-(2-chlorophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7862520
2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 7862578
N-(2-bromophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073043
N-(2-iodophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073593
N-(2-bromo-4-methyl-phenyl)-2-[[5-ethyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073601
N-(2-bromo-4-methyl-phenyl)-2-[[4-(p-tolyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073609
N-(2-bromophenyl)-2-[[5-methyl-4-(2-methyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073623

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4713720) is N-(2-bromo-4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is XMKNTAPBMSBGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4OS/c1-12-8-9-16(15(19)10-12)20-17(24)11-25-18-22-21-13(2)23(18)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,20,24).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-bromo-4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 417.33 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4713720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).