N-(4-acetylphenyl)-2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H25BrN4O4S — CID 2375838

IUPACN-(4-acetylphenyl)-2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-n2c(COc3ccc(Br)cc3)nnc2SCC(=O)Nc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C27H25BrN4O4S/c1-3-35-23-14-10-22(11-15-23)32-25(16-36-24-12-6-20(28)7-13-24)30-31-27(32)37-17-26(34)29-21-8-4-19(5-9-21)18(2)33/h4-15H,3,16-17H2,1-2H3,(H,29,34)
InChIKeyIBCNYBLRHZPOPE-UHFFFAOYSA-N
MW581.49 g/mol
LogP5.94
Rot. Bonds11

About N-(4-acetylphenyl)-2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-acetylphenyl)-2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2375838) has the molecular formula C27H25BrN4O4S and a molecular weight of 581.49 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2375838
Molecular FormulaC27H25BrN4O4S
Molecular Weight581.49 g/mol
Exact Mass580.08
IUPAC NameN-(4-acetylphenyl)-2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-n2c(COc3ccc(Br)cc3)nnc2SCC(=O)Nc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C27H25BrN4O4S/c1-3-35-23-14-10-22(11-15-23)32-25(16-36-24-12-6-20(28)7-13-24)30-31-27(32)37-17-26(34)29-21-8-4-19(5-9-21)18(2)33/h4-15H,3,16-17H2,1-2H3,(H,29,34)
InChIKeyIBCNYBLRHZPOPE-UHFFFAOYSA-N
XLogP5.94
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.49
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1005799
N-(4-ethoxyphenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995860
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
N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 44911503
2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 5097556
N-(4-bromophenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3543393
N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 44910809
N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 44911769
N-[[4-(4-bromophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide
CID 44912329
ethyl 4-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3140982
N-(4-bromophenyl)-2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3711074

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2375838) is N-(4-acetylphenyl)-2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(-n2c(COc3ccc(Br)cc3)nnc2SCC(=O)Nc2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is IBCNYBLRHZPOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN4O4S/c1-3-35-23-14-10-22(11-15-23)32-25(16-36-24-12-6-20(28)7-13-24)30-31-27(32)37-17-26(34)29-21-8-4-19(5-9-21)18(2)33/h4-15H,3,16-17H2,1-2H3,(H,29,34).
What are the key properties of N-(4-acetylphenyl)-2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-acetylphenyl)-2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 581.49 g/mol, XLogP of 5.94, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2375838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).