N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C12H10BrF3N4OS — CID 582347

IUPACN-[4-bromo-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H10BrF3N4OS/c1-20-6-17-19-11(20)22-5-10(21)18-9-3-2-7(13)4-8(9)12(14,15)16/h2-4,6H,5H2,1H3,(H,18,21)
InChIKeyYGLXDVDVSGWTSB-UHFFFAOYSA-N
MW395.20 g/mol
LogP3.33
Rot. Bonds4

About N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 582347) has the molecular formula C12H10BrF3N4OS and a molecular weight of 395.20 g/mol. Its IUPAC name is N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-bromo-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID582347
Molecular FormulaC12H10BrF3N4OS
Molecular Weight395.20 g/mol
Exact Mass393.97
IUPAC NameN-[4-bromo-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H10BrF3N4OS/c1-20-6-17-19-11(20)22-5-10(21)18-9-3-2-7(13)4-8(9)12(14,15)16/h2-4,6H,5H2,1H3,(H,18,21)
InChIKeyYGLXDVDVSGWTSB-UHFFFAOYSA-N
XLogP3.33
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.20
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 857567
N-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2343370
2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide
CID 2999029
N-(2-bromo-4-methyl-phenyl)-2-[[4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073600
N-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2872072
N-(4-Bromophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 593620
N-(2-bromo-4,6-difluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2482456
N-(3-methylphenyl)-3-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 851338
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2307909
N-(4-bromo-2-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2380749
N-(4-bromo-2-fluorophenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2468386
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2909796

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 582347) is N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1cnnc1SCC(=O)Nc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is YGLXDVDVSGWTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N4OS/c1-20-6-17-19-11(20)22-5-10(21)18-9-3-2-7(13)4-8(9)12(14,15)16/h2-4,6H,5H2,1H3,(H,18,21).
What are the key properties of N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 395.20 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 582347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).