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

C16H12BrF3N4O2S — CID 19724631

IUPAC2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1ccc(Br)o1
InChIInChI=1S/C16H12BrF3N4O2S/c1-24-14(11-6-7-12(17)26-11)22-23-15(24)27-8-13(25)21-10-5-3-2-4-9(10)16(18,19)20/h2-7H,8H2,1H3,(H,21,25)
InChIKeyJJHFAVVZTKLJOR-UHFFFAOYSA-N
MW461.26 g/mol
LogP4.59
Rot. Bonds5

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

2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 19724631) has the molecular formula C16H12BrF3N4O2S and a molecular weight of 461.26 g/mol. Its IUPAC name is 2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID19724631
Molecular FormulaC16H12BrF3N4O2S
Molecular Weight461.26 g/mol
Exact Mass459.98
IUPAC Name2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1ccc(Br)o1
InChIInChI=1S/C16H12BrF3N4O2S/c1-24-14(11-6-7-12(17)26-11)22-23-15(24)27-8-13(25)21-10-5-3-2-4-9(10)16(18,19)20/h2-7H,8H2,1H3,(H,21,25)
InChIKeyJJHFAVVZTKLJOR-UHFFFAOYSA-N
XLogP4.59
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.26
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(5-bromofuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 19725079
2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19724665
2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 19724606
2-[[4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19719244
2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392957
2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19727349
2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 40781972
2-[[5-(5-bromofuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 19725082
2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
CID 19724674
2-[[5-(5-bromofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 19724784
2-[[5-(5-bromofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 19724748
2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3417008

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 19724631) is 2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is Cn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1ccc(Br)o1.
What is the InChIKey of 2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is JJHFAVVZTKLJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3N4O2S/c1-24-14(11-6-7-12(17)26-11)22-23-15(24)27-8-13(25)21-10-5-3-2-4-9(10)16(18,19)20/h2-7H,8H2,1H3,(H,21,25).
What are the key properties of 2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 461.26 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 19724631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).