N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide

C25H23BrN4O2S — CID 44914305

IUPACN-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NCc2nnc(SCc3ccc(Br)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C25H23BrN4O2S/c1-32-22-13-9-18(10-14-22)15-24(31)27-16-23-28-29-25(30(23)21-5-3-2-4-6-21)33-17-19-7-11-20(26)12-8-19/h2-14H,15-17H2,1H3,(H,27,31)
InChIKeyOUDYCVROQXAOQB-UHFFFAOYSA-N
MW523.46 g/mol
LogP5.19
Rot. Bonds9

About N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide

N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 44914305) has the molecular formula C25H23BrN4O2S and a molecular weight of 523.46 g/mol. Its IUPAC name is N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
PubChem CID44914305
Molecular FormulaC25H23BrN4O2S
Molecular Weight523.46 g/mol
Exact Mass522.07
IUPAC NameN-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NCc2nnc(SCc3ccc(Br)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C25H23BrN4O2S/c1-32-22-13-9-18(10-14-22)15-24(31)27-16-23-28-29-25(30(23)21-5-3-2-4-6-21)33-17-19-7-11-20(26)12-8-19/h2-14H,15-17H2,1H3,(H,27,31)
InChIKeyOUDYCVROQXAOQB-UHFFFAOYSA-N
XLogP5.19
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.46
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)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-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44914340
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 40826556
N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]acetamide
CID 42472942
N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 44914178
N-[[4-(4-bromophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 4231683
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 4150332
N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44914271
N-[[5-benzylsulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827452
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 44914075
N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 26327747
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide
CID 44914145
(E)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 42480423

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide (CID 44914305) is N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NCc2nnc(SCc3ccc(Br)cc3)n2-c2ccccc2)cc1.
What is the InChIKey of N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is OUDYCVROQXAOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN4O2S/c1-32-22-13-9-18(10-14-22)15-24(31)27-16-23-28-29-25(30(23)21-5-3-2-4-6-21)33-17-19-7-11-20(26)12-8-19/h2-14H,15-17H2,1H3,(H,27,31).
What are the key properties of N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide?
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 523.46 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 44914305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).