2-[[5-(3-bromo-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide

C19H19BrN4O2S — CID 166220400

IUPAC2-[[5-(3-bromo-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide
SMILESCCc1cccc(NC(=O)CSc2n[nH]c(-c3ccc(OC)c(Br)c3)n2)c1
InChIInChI=1S/C19H19BrN4O2S/c1-3-12-5-4-6-14(9-12)21-17(25)11-27-19-22-18(23-24-19)13-7-8-16(26-2)15(20)10-13/h4-10H,3,11H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyVKRKCJJVNSTKME-UHFFFAOYSA-N
MW447.36 g/mol
LogP4.54
Rot. Bonds7

About 2-[[5-(3-bromo-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide

2-[[5-(3-bromo-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide (PubChem CID 166220400) has the molecular formula C19H19BrN4O2S and a molecular weight of 447.36 g/mol. Its IUPAC name is 2-[[5-(3-bromo-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-bromo-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide
PubChem CID166220400
Molecular FormulaC19H19BrN4O2S
Molecular Weight447.36 g/mol
Exact Mass446.04
IUPAC Name2-[[5-(3-bromo-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide
SMILESCCc1cccc(NC(=O)CSc2n[nH]c(-c3ccc(OC)c(Br)c3)n2)c1
InChIInChI=1S/C19H19BrN4O2S/c1-3-12-5-4-6-14(9-12)21-17(25)11-27-19-22-18(23-24-19)13-7-8-16(26-2)15(20)10-13/h4-10H,3,11H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyVKRKCJJVNSTKME-UHFFFAOYSA-N
XLogP4.54
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(3-bromo-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide with MolForge

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Related Compounds

N-(3-ethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7557618
N-(3-ethylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7456673
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 55328346
N-(4-ethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3600264
N-(3-methoxyphenyl)-2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3925681
propyl 3-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 5180408
methyl 3-[[2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 92644572
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxyphenyl)acetamide
CID 55320403
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2213863
N-(2,4-dimethoxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7537884
N-(4-ethylphenyl)-2-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 22579674
N-(3-acetylphenyl)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7982444

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-bromo-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide?
The IUPAC name of 2-[[5-(3-bromo-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide (CID 166220400) is 2-[[5-(3-bromo-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(3-bromo-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide?
The canonical SMILES for 2-[[5-(3-bromo-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide is CCc1cccc(NC(=O)CSc2n[nH]c(-c3ccc(OC)c(Br)c3)n2)c1.
What is the InChIKey of 2-[[5-(3-bromo-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide?
The InChIKey is VKRKCJJVNSTKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O2S/c1-3-12-5-4-6-14(9-12)21-17(25)11-27-19-22-18(23-24-19)13-7-8-16(26-2)15(20)10-13/h4-10H,3,11H2,1-2H3,(H,21,25)(H,22,23,24).
What are the key properties of 2-[[5-(3-bromo-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide?
2-[[5-(3-bromo-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide has a molecular weight of 447.36 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-bromo-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide is sourced from PubChem (CID 166220400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).