2-(2-bromophenyl)-5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3,4-oxadiazole

C16H9BrF3N5OS — CID 31611029

IUPAC2-(2-bromophenyl)-5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1ccc2nnc(SCc3nnc(-c4ccccc4Br)o3)n2c1
InChIInChI=1S/C16H9BrF3N5OS/c17-11-4-2-1-3-10(11)14-23-22-13(26-14)8-27-15-24-21-12-6-5-9(7-25(12)15)16(18,19)20/h1-7H,8H2
InChIKeyFIXDYSFVGLDFFA-UHFFFAOYSA-N
MW456.25 g/mol
LogP4.85
Rot. Bonds4

About 2-(2-bromophenyl)-5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3,4-oxadiazole

2-(2-bromophenyl)-5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 31611029) has the molecular formula C16H9BrF3N5OS and a molecular weight of 456.25 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID31611029
Molecular FormulaC16H9BrF3N5OS
Molecular Weight456.25 g/mol
Exact Mass454.97
IUPAC Name2-(2-bromophenyl)-5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1ccc2nnc(SCc3nnc(-c4ccccc4Br)o3)n2c1
InChIInChI=1S/C16H9BrF3N5OS/c17-11-4-2-1-3-10(11)14-23-22-13(26-14)8-27-15-24-21-12-6-5-9(7-25(12)15)16(18,19)20/h1-7H,8H2
InChIKeyFIXDYSFVGLDFFA-UHFFFAOYSA-N
XLogP4.85
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.25
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-bromophenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 2623215
2-(2-bromophenyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 8706404
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline
CID 43249000
2-(2-bromophenyl)-5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 9360305
5-(4-fluorophenyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 31614160
2-(2-bromophenyl)-5-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 2532092
2-(2-bromophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 29183417
3-[(2,4-dichlorophenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 31609642
4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
CID 33481773
2-methyl-1-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propan-2-ol
CID 110932451
2-(2-bromophenyl)-5-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 30103342
2-(2-bromophenyl)-5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 35381858

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-bromophenyl)-5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (CID 31611029) is 2-(2-bromophenyl)-5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-bromophenyl)-5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-bromophenyl)-5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is FC(F)(F)c1ccc2nnc(SCc3nnc(-c4ccccc4Br)o3)n2c1.
What is the InChIKey of 2-(2-bromophenyl)-5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is FIXDYSFVGLDFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF3N5OS/c17-11-4-2-1-3-10(11)14-23-22-13(26-14)8-27-15-24-21-12-6-5-9(7-25(12)15)16(18,19)20/h1-7H,8H2.
What are the key properties of 2-(2-bromophenyl)-5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
2-(2-bromophenyl)-5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 456.25 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 31611029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).