2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C17H12BrF3N4O2S — CID 3552871

IUPAC2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2cc(Br)ccc2O)n1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H12BrF3N4O2S/c18-10-4-5-13(26)12(7-10)15-23-16(25-24-15)28-8-14(27)22-11-3-1-2-9(6-11)17(19,20)21/h1-7,26H,8H2,(H,22,27)(H,23,24,25)
InChIKeySHBKFZJKOIISRN-UHFFFAOYSA-N
MW473.27 g/mol
LogP4.69
Rot. Bonds5

About 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 3552871) has the molecular formula C17H12BrF3N4O2S and a molecular weight of 473.27 g/mol. Its IUPAC name is 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID3552871
Molecular FormulaC17H12BrF3N4O2S
Molecular Weight473.27 g/mol
Exact Mass471.98
IUPAC Name2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2cc(Br)ccc2O)n1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H12BrF3N4O2S/c18-10-4-5-13(26)12(7-10)15-23-16(25-24-15)28-8-14(27)22-11-3-1-2-9(6-11)17(19,20)21/h1-7,26H,8H2,(H,22,27)(H,23,24,25)
InChIKeySHBKFZJKOIISRN-UHFFFAOYSA-N
XLogP4.69
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.27
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 137144485
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1251080
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2956367
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2213863
N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137144558
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide
CID 5109617
1-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 137141186
methyl 2-[[2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3874555
2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 21382945
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2087888
N-(3-fluorophenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398319
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 3372705

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 3552871) is 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CSc1n[nH]c(-c2cc(Br)ccc2O)n1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is SHBKFZJKOIISRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N4O2S/c18-10-4-5-13(26)12(7-10)15-23-16(25-24-15)28-8-14(27)22-11-3-1-2-9(6-11)17(19,20)21/h1-7,26H,8H2,(H,22,27)(H,23,24,25).
What are the key properties of 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 473.27 g/mol, XLogP of 4.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3552871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).