N-(2-bromophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C12H10BrF3N4OS — CID 4225326

IUPACN-(2-bromophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccccc2Br)nnc1C(F)(F)F
InChIInChI=1S/C12H10BrF3N4OS/c1-20-10(12(14,15)16)18-19-11(20)22-6-9(21)17-8-5-3-2-4-7(8)13/h2-5H,6H2,1H3,(H,17,21)
InChIKeyGININJJPTHDKLW-UHFFFAOYSA-N
MW395.20 g/mol
LogP3.33
Rot. Bonds4

About N-(2-bromophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-bromophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4225326) has the molecular formula C12H10BrF3N4OS and a molecular weight of 395.20 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4225326
Molecular FormulaC12H10BrF3N4OS
Molecular Weight395.20 g/mol
Exact Mass393.97
IUPAC NameN-(2-bromophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccccc2Br)nnc1C(F)(F)F
InChIInChI=1S/C12H10BrF3N4OS/c1-20-10(12(14,15)16)18-19-11(20)22-6-9(21)17-8-5-3-2-4-7(8)13/h2-5H,6H2,1H3,(H,17,21)
InChIKeyGININJJPTHDKLW-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

2-({4-ethyl-5-[(ethylthio)methyl]-4H-1,2,4-triazol-3-yl}thio)-N-(4-fluorophenyl)acetamide
CID 2231699
N-(2-bromophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073043
N-(2-bromo-4-methyl-phenyl)-2-[[4-(p-tolyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073609
2-[(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 857023
2-[5-({2-[(2-bromophenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 6495469
2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 864670
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide
CID 2410062
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 3215023
2-((4-Amino-5-tert-butyl-4H-1,2,4-triazol-3-YL)thio)-N-(4-bromophenyl)acetamide
CID 3708790
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
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 2551249

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-bromophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4225326) is N-(2-bromophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-bromophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)Nc2ccccc2Br)nnc1C(F)(F)F.
What is the InChIKey of N-(2-bromophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GININJJPTHDKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N4OS/c1-20-10(12(14,15)16)18-19-11(20)22-6-9(21)17-8-5-3-2-4-7(8)13/h2-5H,6H2,1H3,(H,17,21).
What are the key properties of N-(2-bromophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-bromophenyl)-2-[[4-methyl-5-(trifluoromethyl)-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-(2-bromophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4225326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).