2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,3-dimethylphenyl)acetamide

C24H21BrN4OS — CID 4751645

IUPAC2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)Cn2nc(-c3ccccc3Br)n(-c3ccccc3)c2=S)c1C
InChIInChI=1S/C24H21BrN4OS/c1-16-9-8-14-21(17(16)2)26-22(30)15-28-24(31)29(18-10-4-3-5-11-18)23(27-28)19-12-6-7-13-20(19)25/h3-14H,15H2,1-2H3,(H,26,30)
InChIKeyMTJFLTPYMCUGRV-UHFFFAOYSA-N
MW493.43 g/mol
LogP6.09
Rot. Bonds5

About 2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,3-dimethylphenyl)acetamide

2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 4751645) has the molecular formula C24H21BrN4OS and a molecular weight of 493.43 g/mol. Its IUPAC name is 2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID4751645
Molecular FormulaC24H21BrN4OS
Molecular Weight493.43 g/mol
Exact Mass492.06
IUPAC Name2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)Cn2nc(-c3ccccc3Br)n(-c3ccccc3)c2=S)c1C
InChIInChI=1S/C24H21BrN4OS/c1-16-9-8-14-21(17(16)2)26-22(30)15-28-24(31)29(18-10-4-3-5-11-18)23(27-28)19-12-6-7-13-20(19)25/h3-14H,15H2,1-2H3,(H,26,30)
InChIKeyMTJFLTPYMCUGRV-UHFFFAOYSA-N
XLogP6.09
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.43
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3,4-dichlorophenyl)acetamide
CID 4752311
N-(2,3-dimethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide
CID 4751497
N-(2,3-dimethylphenyl)-2-[4-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide
CID 29104160
2-(5,7-dimethyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidin-3-yl)-N-(2,3-dimethylphenyl)acetamide
CID 17251369
N-(2,3-dimethylphenyl)-2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46923955
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2,3-dimethylphenyl)acetamide
CID 19529547
3-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82194727
3-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-4-oxophthalazine-1-carboxamide
CID 18156568
2-[3-(3-bromophenyl)-6-oxopyridazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 7659740
N-(2,3-dimethylphenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995094
N-(2,3-dimethylphenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7662383
N-(2,3-dimethylphenyl)-2-(3-oxo-5-phenyl-1,2,4-triazin-2-yl)acetamide
CID 53048265

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,3-dimethylphenyl)acetamide (CID 4751645) is 2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)Cn2nc(-c3ccccc3Br)n(-c3ccccc3)c2=S)c1C.
What is the InChIKey of 2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is MTJFLTPYMCUGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4OS/c1-16-9-8-14-21(17(16)2)26-22(30)15-28-24(31)29(18-10-4-3-5-11-18)23(27-28)19-12-6-7-13-20(19)25/h3-14H,15H2,1-2H3,(H,26,30).
What are the key properties of 2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,3-dimethylphenyl)acetamide?
2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 493.43 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 4751645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).