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

C24H18BrCl3N4O2S — CID 71823725

IUPAC2-[[4-[(4-bromophenyl)methyl]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
SMILESO=C(CSc1nnc(COc2ccccc2)n1Cc1ccc(Br)cc1)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C24H18BrCl3N4O2S/c25-16-8-6-15(7-9-16)12-32-21(13-34-18-4-2-1-3-5-18)30-31-24(32)35-14-22(33)29-23-19(27)10-17(26)11-20(23)28/h1-11H,12-14H2,(H,29,33)
InChIKeyNBKVQSAZTQPOBX-UHFFFAOYSA-N
MW612.76 g/mol
LogP7.36
Rot. Bonds9

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

2-[[4-[(4-bromophenyl)methyl]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide (PubChem CID 71823725) has the molecular formula C24H18BrCl3N4O2S and a molecular weight of 612.76 g/mol. Its IUPAC name is 2-[[4-[(4-bromophenyl)methyl]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-[(4-bromophenyl)methyl]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
PubChem CID71823725
Molecular FormulaC24H18BrCl3N4O2S
Molecular Weight612.76 g/mol
Exact Mass609.94
IUPAC Name2-[[4-[(4-bromophenyl)methyl]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
SMILESO=C(CSc1nnc(COc2ccccc2)n1Cc1ccc(Br)cc1)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C24H18BrCl3N4O2S/c25-16-8-6-15(7-9-16)12-32-21(13-34-18-4-2-1-3-5-18)30-31-24(32)35-14-22(33)29-23-19(27)10-17(26)11-20(23)28/h1-11H,12-14H2,(H,29,33)
InChIKeyNBKVQSAZTQPOBX-UHFFFAOYSA-N
XLogP7.36
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.76
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[(4-bromophenyl)methyl]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)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

2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 3605691
2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 2214559
2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 4100729
N-(2,6-dichlorophenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733210
3-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 5205783
2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 3862730
2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 2647965
N-(2-chlorophenyl)-2-[[5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1134646
ethyl 4-[[2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23877779
2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2083146
2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 1254050
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1153765

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-bromophenyl)methyl]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The IUPAC name of 2-[[4-[(4-bromophenyl)methyl]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide (CID 71823725) is 2-[[4-[(4-bromophenyl)methyl]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide.
What is the SMILES notation for 2-[[4-[(4-bromophenyl)methyl]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The canonical SMILES for 2-[[4-[(4-bromophenyl)methyl]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide is O=C(CSc1nnc(COc2ccccc2)n1Cc1ccc(Br)cc1)Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2-[[4-[(4-bromophenyl)methyl]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The InChIKey is NBKVQSAZTQPOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrCl3N4O2S/c25-16-8-6-15(7-9-16)12-32-21(13-34-18-4-2-1-3-5-18)30-31-24(32)35-14-22(33)29-23-19(27)10-17(26)11-20(23)28/h1-11H,12-14H2,(H,29,33).
What are the key properties of 2-[[4-[(4-bromophenyl)methyl]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
2-[[4-[(4-bromophenyl)methyl]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide has a molecular weight of 612.76 g/mol, XLogP of 7.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-bromophenyl)methyl]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide is sourced from PubChem (CID 71823725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).