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

C23H27BrN4O3S — CID 126347958

IUPACN-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cc(C)c(C)cc2Br)n1C
InChIInChI=1S/C23H27BrN4O3S/c1-6-30-20-9-14(2)7-8-19(20)31-12-21-26-27-23(28(21)5)32-13-22(29)25-18-11-16(4)15(3)10-17(18)24/h7-11H,6,12-13H2,1-5H3,(H,25,29)
InChIKeyGESYTVSJFSTTRW-UHFFFAOYSA-N
MW519.47 g/mol
LogP5.21
Rot. Bonds9

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

N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126347958) has the molecular formula C23H27BrN4O3S and a molecular weight of 519.47 g/mol. Its IUPAC name is N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID126347958
Molecular FormulaC23H27BrN4O3S
Molecular Weight519.47 g/mol
Exact Mass518.10
IUPAC NameN-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cc(C)c(C)cc2Br)n1C
InChIInChI=1S/C23H27BrN4O3S/c1-6-30-20-9-14(2)7-8-19(20)31-12-21-26-27-23(28(21)5)32-13-22(29)25-18-11-16(4)15(3)10-17(18)24/h7-11H,6,12-13H2,1-5H3,(H,25,29)
InChIKeyGESYTVSJFSTTRW-UHFFFAOYSA-N
XLogP5.21
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.47
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 126353426
2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 126350005
N-(2,4-difluorophenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6495288
4-[[2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 4020687
4-chloro-3-[[2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 4043621
N-(2-methoxy-5-methylphenyl)-2-[[4-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126181442
methyl 2-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3991112
2-[[5-[(2,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 17271115
N-(4-bromo-2-fluorophenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 45364173
1-(4-bromophenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2215360
propan-2-yl 4-chloro-3-[[2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3881929
N-(4-chloro-2-methylphenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3255631

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126347958) is N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cc(C)c(C)cc2Br)n1C.
What is the InChIKey of N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GESYTVSJFSTTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O3S/c1-6-30-20-9-14(2)7-8-19(20)31-12-21-26-27-23(28(21)5)32-13-22(29)25-18-11-16(4)15(3)10-17(18)24/h7-11H,6,12-13H2,1-5H3,(H,25,29).
What are the key properties of N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 519.47 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126347958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).