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

C21H17BrN4O2S — CID 2042875

IUPACN-(3-bromophenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3cccc(Br)c3)nnc2-c2ccco2)cc1
InChIInChI=1S/C21H17BrN4O2S/c1-14-7-9-17(10-8-14)26-20(18-6-3-11-28-18)24-25-21(26)29-13-19(27)23-16-5-2-4-15(22)12-16/h2-12H,13H2,1H3,(H,23,27)
InChIKeyOPYMOBQBSMCPGM-UHFFFAOYSA-N
MW469.36 g/mol
LogP5.33
Rot. Bonds6

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

N-(3-bromophenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2042875) has the molecular formula C21H17BrN4O2S and a molecular weight of 469.36 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2042875
Molecular FormulaC21H17BrN4O2S
Molecular Weight469.36 g/mol
Exact Mass468.03
IUPAC NameN-(3-bromophenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3cccc(Br)c3)nnc2-c2ccco2)cc1
InChIInChI=1S/C21H17BrN4O2S/c1-14-7-9-17(10-8-14)26-20(18-6-3-11-28-18)24-25-21(26)29-13-19(27)23-16-5-2-4-15(22)12-16/h2-12H,13H2,1H3,(H,23,27)
InChIKeyOPYMOBQBSMCPGM-UHFFFAOYSA-N
XLogP5.33
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.36
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-bromophenyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4257607
2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2047207
N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042905
2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 5004801
2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2048443
N-(3-bromophenyl)-2-[[5-(3-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2026778
2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 2045615
N-(3-chloro-2-methylphenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3962622
N-[(2R)-butan-2-yl]-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1197901
N-(3-bromophenyl)-2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040172
N-(3-bromophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4305561
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 4592301

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-bromophenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2042875) is N-(3-bromophenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-bromophenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(=O)Nc3cccc(Br)c3)nnc2-c2ccco2)cc1.
What is the InChIKey of N-(3-bromophenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OPYMOBQBSMCPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O2S/c1-14-7-9-17(10-8-14)26-20(18-6-3-11-28-18)24-25-21(26)29-13-19(27)23-16-5-2-4-15(22)12-16/h2-12H,13H2,1H3,(H,23,27).
What are the key properties of N-(3-bromophenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-bromophenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 469.36 g/mol, XLogP of 5.33, 6 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-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2042875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).