2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide

C20H21Br2N5O4S — CID 4977798

IUPAC2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
SMILESCOc1cc(-c2nnc(SCC(=O)Nc3c(Br)cc(C)cc3Br)n2N)cc(OC)c1OC
InChIInChI=1S/C20H21Br2N5O4S/c1-10-5-12(21)17(13(22)6-10)24-16(28)9-32-20-26-25-19(27(20)23)11-7-14(29-2)18(31-4)15(8-11)30-3/h5-8H,9,23H2,1-4H3,(H,24,28)
InChIKeyYADPXGMTFGLTMF-UHFFFAOYSA-N
MW587.29 g/mol
LogP4.25
Rot. Bonds8

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

2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide (PubChem CID 4977798) has the molecular formula C20H21Br2N5O4S and a molecular weight of 587.29 g/mol. Its IUPAC name is 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
PubChem CID4977798
Molecular FormulaC20H21Br2N5O4S
Molecular Weight587.29 g/mol
Exact Mass584.97
IUPAC Name2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
SMILESCOc1cc(-c2nnc(SCC(=O)Nc3c(Br)cc(C)cc3Br)n2N)cc(OC)c1OC
InChIInChI=1S/C20H21Br2N5O4S/c1-10-5-12(21)17(13(22)6-10)24-16(28)9-32-20-26-25-19(27(20)23)11-7-14(29-2)18(31-4)15(8-11)30-3/h5-8H,9,23H2,1-4H3,(H,24,28)
InChIKeyYADPXGMTFGLTMF-UHFFFAOYSA-N
XLogP4.25
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.29
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 1398565
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 3713541
N-(4-acetamidophenyl)-2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3318483
2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
CID 1051715
N-(2,6-dibromo-4-methylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4210154
2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2043600
N-(2,4-dimethylphenyl)-2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1132443
N-(4-methylphenyl)-2-[[4-pyrrol-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 155557856
N-phenyl-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3166873
2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide
CID 24571174
N-(2,6-dibromo-4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 35659472
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-tribromophenyl)acetamide
CID 1423394

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide (CID 4977798) is 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide is COc1cc(-c2nnc(SCC(=O)Nc3c(Br)cc(C)cc3Br)n2N)cc(OC)c1OC.
What is the InChIKey of 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide?
The InChIKey is YADPXGMTFGLTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Br2N5O4S/c1-10-5-12(21)17(13(22)6-10)24-16(28)9-32-20-26-25-19(27(20)23)11-7-14(29-2)18(31-4)15(8-11)30-3/h5-8H,9,23H2,1-4H3,(H,24,28).
What are the key properties of 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide?
2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide has a molecular weight of 587.29 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide is sourced from PubChem (CID 4977798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).