N-(3-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H23BrN4O2S — CID 3925320

IUPACN-(3-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(C)c1OCc1nnc(SCC(=O)Nc2cccc(Br)c2)n1-c1ccccc1
InChIInChI=1S/C25H23BrN4O2S/c1-17-8-6-9-18(2)24(17)32-15-22-28-29-25(30(22)21-12-4-3-5-13-21)33-16-23(31)27-20-11-7-10-19(26)14-20/h3-14H,15-16H2,1-2H3,(H,27,31)
InChIKeyYOIWVWIRGXLAFK-UHFFFAOYSA-N
MW523.46 g/mol
LogP5.96
Rot. Bonds8

About N-(3-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3925320) has the molecular formula C25H23BrN4O2S and a molecular weight of 523.46 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3925320
Molecular FormulaC25H23BrN4O2S
Molecular Weight523.46 g/mol
Exact Mass522.07
IUPAC NameN-(3-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(C)c1OCc1nnc(SCC(=O)Nc2cccc(Br)c2)n1-c1ccccc1
InChIInChI=1S/C25H23BrN4O2S/c1-17-8-6-9-18(2)24(17)32-15-22-28-29-25(30(22)21-12-4-3-5-13-21)33-16-23(31)27-20-11-7-10-19(26)14-20/h3-14H,15-16H2,1-2H3,(H,27,31)
InChIKeyYOIWVWIRGXLAFK-UHFFFAOYSA-N
XLogP5.96
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.46
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(4-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4032716
N-(3-methylphenyl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1147198
N-(3-bromophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4305561
N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4853259
methyl 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40568292
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 126353391
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 40568287
N-(3-bromophenyl)-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1221198
4-[[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 2525014
N-(3-bromophenyl)-2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 45134052
N-(3-chloro-4-methylphenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3169651
N-(3-acetylphenyl)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1079670

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3925320) is N-(3-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2cccc(Br)c2)n1-c1ccccc1.
What is the InChIKey of N-(3-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YOIWVWIRGXLAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN4O2S/c1-17-8-6-9-18(2)24(17)32-15-22-28-29-25(30(22)21-12-4-3-5-13-21)33-16-23(31)27-20-11-7-10-19(26)14-20/h3-14H,15-16H2,1-2H3,(H,27,31).
What are the key properties of N-(3-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 523.46 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3925320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).