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

C26H25BrN4O2S — CID 4032716

IUPACN-(4-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(COc3c(C)cccc3C)nnc2SCC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C26H25BrN4O2S/c1-17-7-13-22(14-8-17)31-23(15-33-25-18(2)5-4-6-19(25)3)29-30-26(31)34-16-24(32)28-21-11-9-20(27)10-12-21/h4-14H,15-16H2,1-3H3,(H,28,32)
InChIKeyVSRHGXVQHXWYFK-UHFFFAOYSA-N
MW537.48 g/mol
LogP6.26
Rot. Bonds8

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

N-(4-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4032716) has the molecular formula C26H25BrN4O2S and a molecular weight of 537.48 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4032716
Molecular FormulaC26H25BrN4O2S
Molecular Weight537.48 g/mol
Exact Mass536.09
IUPAC NameN-(4-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(COc3c(C)cccc3C)nnc2SCC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C26H25BrN4O2S/c1-17-7-13-22(14-8-17)31-23(15-33-25-18(2)5-4-6-19(25)3)29-30-26(31)34-16-24(32)28-21-11-9-20(27)10-12-21/h4-14H,15-16H2,1-3H3,(H,28,32)
InChIKeyVSRHGXVQHXWYFK-UHFFFAOYSA-N
XLogP6.26
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.48
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3925320
N-(4-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126363019
N-(4-ethoxyphenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995860
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 3909460
2-[[5-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1156322
N-(4-acetylphenyl)-2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2375838
N-(4-bromophenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040936
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 126353391
2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 5113980
N-(4-fluorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1079666
N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4853259
methyl 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40568292

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4032716) is N-(4-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(COc3c(C)cccc3C)nnc2SCC(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VSRHGXVQHXWYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN4O2S/c1-17-7-13-22(14-8-17)31-23(15-33-25-18(2)5-4-6-19(25)3)29-30-26(31)34-16-24(32)28-21-11-9-20(27)10-12-21/h4-14H,15-16H2,1-3H3,(H,28,32).
What are the key properties of N-(4-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 537.48 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4032716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).