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

C19H19Br2N5O3S — CID 1398565

IUPAC2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)Nc3c(Br)cc(C)cc3Br)n2N)cc1OC
InChIInChI=1S/C19H19Br2N5O3S/c1-10-6-12(20)17(13(21)7-10)23-16(27)9-30-19-25-24-18(26(19)22)11-4-5-14(28-2)15(8-11)29-3/h4-8H,9,22H2,1-3H3,(H,23,27)
InChIKeyXJHCLNDHWWQCEW-UHFFFAOYSA-N
MW557.27 g/mol
LogP4.24
Rot. Bonds7

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

2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide (PubChem CID 1398565) has the molecular formula C19H19Br2N5O3S and a molecular weight of 557.27 g/mol. Its IUPAC name is 2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
PubChem CID1398565
Molecular FormulaC19H19Br2N5O3S
Molecular Weight557.27 g/mol
Exact Mass554.96
IUPAC Name2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)Nc3c(Br)cc(C)cc3Br)n2N)cc1OC
InChIInChI=1S/C19H19Br2N5O3S/c1-10-6-12(20)17(13(21)7-10)23-16(27)9-30-19-25-24-18(26(19)22)11-4-5-14(28-2)15(8-11)29-3/h4-8H,9,22H2,1-3H3,(H,23,27)
InChIKeyXJHCLNDHWWQCEW-UHFFFAOYSA-N
XLogP4.24
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.27
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 4977798
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 3713541
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-[[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
2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2646452
N-(4-acetamidophenyl)-2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3318483
N-(5-acetamido-2-methoxyphenyl)-2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2034640
N-(2,6-dibromo-4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 35659472
2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 662980
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2,6-dimethylphenyl)acetamide
CID 126106395
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2478967

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide (CID 1398565) is 2-[[4-amino-5-(3,4-dimethoxyphenyl)-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-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide is COc1ccc(-c2nnc(SCC(=O)Nc3c(Br)cc(C)cc3Br)n2N)cc1OC.
What is the InChIKey of 2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide?
The InChIKey is XJHCLNDHWWQCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Br2N5O3S/c1-10-6-12(20)17(13(21)7-10)23-16(27)9-30-19-25-24-18(26(19)22)11-4-5-14(28-2)15(8-11)29-3/h4-8H,9,22H2,1-3H3,(H,23,27).
What are the key properties of 2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide?
2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide has a molecular weight of 557.27 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide is sourced from PubChem (CID 1398565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).