N-(2,6-dibromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H24Br2N4O3S — CID 4919703

IUPACN-(2,6-dibromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)Nc2c(Br)cc(C)cc2Br)cc1
InChIInChI=1S/C26H24Br2N4O3S/c1-16-4-8-20(9-5-16)35-14-23-30-31-26(32(23)18-6-10-19(34-3)11-7-18)36-15-24(33)29-25-21(27)12-17(2)13-22(25)28/h4-13H,14-15H2,1-3H3,(H,29,33)
InChIKeyUZQRVHFDANFUQA-UHFFFAOYSA-N
MW632.38 g/mol
LogP6.73
Rot. Bonds9

About N-(2,6-dibromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,6-dibromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4919703) has the molecular formula C26H24Br2N4O3S and a molecular weight of 632.38 g/mol. Its IUPAC name is N-(2,6-dibromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,6-dibromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4919703
Molecular FormulaC26H24Br2N4O3S
Molecular Weight632.38 g/mol
Exact Mass629.99
IUPAC NameN-(2,6-dibromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)Nc2c(Br)cc(C)cc2Br)cc1
InChIInChI=1S/C26H24Br2N4O3S/c1-16-4-8-20(9-5-16)35-14-23-30-31-26(32(23)18-6-10-19(34-3)11-7-18)36-15-24(33)29-25-21(27)12-17(2)13-22(25)28/h4-13H,14-15H2,1-3H3,(H,29,33)
InChIKeyUZQRVHFDANFUQA-UHFFFAOYSA-N
XLogP6.73
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.38
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1156322
N-(4-fluorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1079666
N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040662
N-(5-chloro-2-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3431395
2-[[5-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3138525
2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 3397453
N-(2,6-dibromo-4-methylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4210154
2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 5097556
N-(4-ethoxyphenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995860
N-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1373342
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2026321
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 4026406

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dibromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,6-dibromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4919703) is N-(2,6-dibromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,6-dibromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,6-dibromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)Nc2c(Br)cc(C)cc2Br)cc1.
What is the InChIKey of N-(2,6-dibromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UZQRVHFDANFUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Br2N4O3S/c1-16-4-8-20(9-5-16)35-14-23-30-31-26(32(23)18-6-10-19(34-3)11-7-18)36-15-24(33)29-25-21(27)12-17(2)13-22(25)28/h4-13H,14-15H2,1-3H3,(H,29,33).
What are the key properties of N-(2,6-dibromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,6-dibromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 632.38 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dibromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4919703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).