2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide

C17H17BrN4OS2 — CID 4500186

IUPAC2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1cc(Br)cs1
InChIInChI=1S/C17H17BrN4OS2/c1-3-22-16(14-8-12(18)9-24-14)20-21-17(22)25-10-15(23)19-13-7-5-4-6-11(13)2/h4-9H,3,10H2,1-2H3,(H,19,23)
InChIKeyXSHHDXHTHWYYRM-UHFFFAOYSA-N
MW437.39 g/mol
LogP4.83
Rot. Bonds6

About 2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide

2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 4500186) has the molecular formula C17H17BrN4OS2 and a molecular weight of 437.39 g/mol. Its IUPAC name is 2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
PubChem CID4500186
Molecular FormulaC17H17BrN4OS2
Molecular Weight437.39 g/mol
Exact Mass436.00
IUPAC Name2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1cc(Br)cs1
InChIInChI=1S/C17H17BrN4OS2/c1-3-22-16(14-8-12(18)9-24-14)20-21-17(22)25-10-15(23)19-13-7-5-4-6-11(13)2/h4-9H,3,10H2,1-2H3,(H,19,23)
InChIKeyXSHHDXHTHWYYRM-UHFFFAOYSA-N
XLogP4.83
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 4776144
2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 8708498
2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 4500362
2-[[5-(5-bromo-2-hydroxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 137058543
2-[[5-(5-bromo-2-hydroxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 137058452
N-(2-chlorophenyl)-2-[[4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722179
N-(2,5-dibromophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3879951
2-[[4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 19718625
2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1021615
N-(2,5-dimethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1130283
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2193185
2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 19642559

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 4500186) is 2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1cc(Br)cs1.
What is the InChIKey of 2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The InChIKey is XSHHDXHTHWYYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4OS2/c1-3-22-16(14-8-12(18)9-24-14)20-21-17(22)25-10-15(23)19-13-7-5-4-6-11(13)2/h4-9H,3,10H2,1-2H3,(H,19,23).
What are the key properties of 2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 437.39 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 4500186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).