2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide

C24H21BrN4O2S — CID 1076626

IUPAC2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
SMILESCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C24H21BrN4O2S/c1-31-21-13-11-20(12-14-21)29-22(15-17-5-3-2-4-6-17)27-28-24(29)32-16-23(30)26-19-9-7-18(25)8-10-19/h2-14H,15-16H2,1H3,(H,26,30)
InChIKeyGQXWJPPQDBBGCN-UHFFFAOYSA-N
MW509.43 g/mol
LogP5.36
Rot. Bonds8

About 2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide

2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide (PubChem CID 1076626) has the molecular formula C24H21BrN4O2S and a molecular weight of 509.43 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
PubChem CID1076626
Molecular FormulaC24H21BrN4O2S
Molecular Weight509.43 g/mol
Exact Mass508.06
IUPAC Name2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
SMILESCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C24H21BrN4O2S/c1-31-21-13-11-20(12-14-21)29-22(15-17-5-3-2-4-6-17)27-28-24(29)32-16-23(30)26-19-9-7-18(25)8-10-19/h2-14H,15-16H2,1H3,(H,26,30)
InChIKeyGQXWJPPQDBBGCN-UHFFFAOYSA-N
XLogP5.36
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.43
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 1076623
ethyl 4-[[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3167108
N-(4-bromophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23935348
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7388080
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17136910
2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1129188
2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2376342
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylsulfanylphenyl)acetamide
CID 24602560
2-[[5-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1156322
N'-[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide
CID 1156445
2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1221537
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 978975

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
The IUPAC name of 2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide (CID 1076626) is 2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide.
What is the SMILES notation for 2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
The canonical SMILES for 2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide is COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
The InChIKey is GQXWJPPQDBBGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O2S/c1-31-21-13-11-20(12-14-21)29-22(15-17-5-3-2-4-6-17)27-28-24(29)32-16-23(30)26-19-9-7-18(25)8-10-19/h2-14H,15-16H2,1H3,(H,26,30).
What are the key properties of 2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide has a molecular weight of 509.43 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 1076626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).