2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanol

C17H16BrN3O2S — CID 23607011

IUPAC2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanol
SMILESOCCSc1nnc(COc2ccc(Br)cc2)n1-c1ccccc1
InChIInChI=1S/C17H16BrN3O2S/c18-13-6-8-15(9-7-13)23-12-16-19-20-17(24-11-10-22)21(16)14-4-2-1-3-5-14/h1-9,22H,10-12H2
InChIKeyRSLDKRQOGREBHR-UHFFFAOYSA-N
MW406.31 g/mol
LogP3.69
Rot. Bonds7

About 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanol

2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanol (PubChem CID 23607011) has the molecular formula C17H16BrN3O2S and a molecular weight of 406.31 g/mol. Its IUPAC name is 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanol.

Molecular Properties

Compound Name2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanol
PubChem CID23607011
Molecular FormulaC17H16BrN3O2S
Molecular Weight406.31 g/mol
Exact Mass405.01
IUPAC Name2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanol
SMILESOCCSc1nnc(COc2ccc(Br)cc2)n1-c1ccccc1
InChIInChI=1S/C17H16BrN3O2S/c18-13-6-8-15(9-7-13)23-12-16-19-20-17(24-11-10-22)21(16)14-4-2-1-3-5-14/h1-9,22H,10-12H2
InChIKeyRSLDKRQOGREBHR-UHFFFAOYSA-N
XLogP3.69
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanol?
The IUPAC name of 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanol (CID 23607011) is 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanol.
What is the SMILES notation for 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanol?
The canonical SMILES for 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanol is OCCSc1nnc(COc2ccc(Br)cc2)n1-c1ccccc1.
What is the InChIKey of 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanol?
The InChIKey is RSLDKRQOGREBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O2S/c18-13-6-8-15(9-7-13)23-12-16-19-20-17(24-11-10-22)21(16)14-4-2-1-3-5-14/h1-9,22H,10-12H2.
What are the key properties of 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanol?
2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanol has a molecular weight of 406.31 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanol is sourced from PubChem (CID 23607011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).