N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H23BrN4O2S — CID 93478345

IUPACN-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(Br)c(NC(=O)CSc2nnc([C@@H](C)Oc3ccccc3)n2C)cc1C
InChIInChI=1S/C21H23BrN4O2S/c1-13-10-17(22)18(11-14(13)2)23-19(27)12-29-21-25-24-20(26(21)4)15(3)28-16-8-6-5-7-9-16/h5-11,15H,12H2,1-4H3,(H,23,27)/t15-/m1/s1
InChIKeyLADHARVPTPYSJL-OAHLLOKOSA-N
MW475.41 g/mol
LogP5.07
Rot. Bonds7

About N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 93478345) has the molecular formula C21H23BrN4O2S and a molecular weight of 475.41 g/mol. Its IUPAC name is N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID93478345
Molecular FormulaC21H23BrN4O2S
Molecular Weight475.41 g/mol
Exact Mass474.07
IUPAC NameN-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(Br)c(NC(=O)CSc2nnc([C@@H](C)Oc3ccccc3)n2C)cc1C
InChIInChI=1S/C21H23BrN4O2S/c1-13-10-17(22)18(11-14(13)2)23-19(27)12-29-21-25-24-20(26(21)4)15(3)28-16-8-6-5-7-9-16/h5-11,15H,12H2,1-4H3,(H,23,27)/t15-/m1/s1
InChIKeyLADHARVPTPYSJL-OAHLLOKOSA-N
XLogP5.07
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.41
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126361321
N-(2,3-dichlorophenyl)-2-[[4-methyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51529190
2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 19636139
N-(4-bromo-2-methylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883677
2-[[5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1021213
2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 17269771
N-(3-chlorophenyl)-2-[[4-methyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19634817
2-[[4-methyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 6498195
N-(2,6-dimethylphenyl)-2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19636155
N-(2-chlorophenyl)-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306214
N-(2-ethylphenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870017
N-(2,3-dimethylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19640120

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 93478345) is N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cc(Br)c(NC(=O)CSc2nnc([C@@H](C)Oc3ccccc3)n2C)cc1C.
What is the InChIKey of N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LADHARVPTPYSJL-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23BrN4O2S/c1-13-10-17(22)18(11-14(13)2)23-19(27)12-29-21-25-24-20(26(21)4)15(3)28-16-8-6-5-7-9-16/h5-11,15H,12H2,1-4H3,(H,23,27)/t15-/m1/s1.
What are the key properties of N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 475.41 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 93478345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).