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

C16H18Br2N4OS — CID 27739189

IUPAC2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2c(Br)cc(C)cc2Br)nnc1C1CC1
InChIInChI=1S/C16H18Br2N4OS/c1-3-22-15(10-4-5-10)20-21-16(22)24-8-13(23)19-14-11(17)6-9(2)7-12(14)18/h6-7,10H,3-5,8H2,1-2H3,(H,19,23)
InChIKeyOHZXEUYLIJUIPS-UHFFFAOYSA-N
MW474.22 g/mol
LogP4.74
Rot. Bonds6

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

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide (PubChem CID 27739189) has the molecular formula C16H18Br2N4OS and a molecular weight of 474.22 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
PubChem CID27739189
Molecular FormulaC16H18Br2N4OS
Molecular Weight474.22 g/mol
Exact Mass471.96
IUPAC Name2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2c(Br)cc(C)cc2Br)nnc1C1CC1
InChIInChI=1S/C16H18Br2N4OS/c1-3-22-15(10-4-5-10)20-21-16(22)24-8-13(23)19-14-11(17)6-9(2)7-12(14)18/h6-7,10H,3-5,8H2,1-2H3,(H,19,23)
InChIKeyOHZXEUYLIJUIPS-UHFFFAOYSA-N
XLogP4.74
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.22
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide with MolForge

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Related Compounds

2-[(5-cyclopentyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 17269410
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 855135
N-(2-bromophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8723769
N-(3-bromophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8723716
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 855136
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1079521
2-[(5-cyclopentyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 17303230
N-(3-chlorophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3217163
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichloro-2-pyridinyl)acetamide
CID 8724338
N-(3-acetylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 855094
N'-acetyl-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 9378122
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 857466

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide?
The IUPAC name of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide (CID 27739189) is 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide?
The canonical SMILES for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide is CCn1c(SCC(=O)Nc2c(Br)cc(C)cc2Br)nnc1C1CC1.
What is the InChIKey of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide?
The InChIKey is OHZXEUYLIJUIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Br2N4OS/c1-3-22-15(10-4-5-10)20-21-16(22)24-8-13(23)19-14-11(17)6-9(2)7-12(14)18/h6-7,10H,3-5,8H2,1-2H3,(H,19,23).
What are the key properties of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide?
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide has a molecular weight of 474.22 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide is sourced from PubChem (CID 27739189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).