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

C18H18BrN3O2S — CID 20896450

IUPAC2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanol
SMILESOCCSc1nnc(COc2cccc(Br)c2)n1Cc1ccccc1
InChIInChI=1S/C18H18BrN3O2S/c19-15-7-4-8-16(11-15)24-13-17-20-21-18(25-10-9-23)22(17)12-14-5-2-1-3-6-14/h1-8,11,23H,9-10,12-13H2
InChIKeyBRSRRKCZMPLYNG-UHFFFAOYSA-N
MW420.33 g/mol
LogP3.75
Rot. Bonds8

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

2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanol (PubChem CID 20896450) has the molecular formula C18H18BrN3O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanol.

Molecular Properties

Compound Name2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanol
PubChem CID20896450
Molecular FormulaC18H18BrN3O2S
Molecular Weight420.33 g/mol
Exact Mass419.03
IUPAC Name2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanol
SMILESOCCSc1nnc(COc2cccc(Br)c2)n1Cc1ccccc1
InChIInChI=1S/C18H18BrN3O2S/c19-15-7-4-8-16(11-15)24-13-17-20-21-18(25-10-9-23)22(17)12-14-5-2-1-3-6-14/h1-8,11,23H,9-10,12-13H2
InChIKeyBRSRRKCZMPLYNG-UHFFFAOYSA-N
XLogP3.75
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanol?
The IUPAC name of 2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanol (CID 20896450) is 2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanol.
What is the SMILES notation for 2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanol?
The canonical SMILES for 2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanol is OCCSc1nnc(COc2cccc(Br)c2)n1Cc1ccccc1.
What is the InChIKey of 2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanol?
The InChIKey is BRSRRKCZMPLYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2S/c19-15-7-4-8-16(11-15)24-13-17-20-21-18(25-10-9-23)22(17)12-14-5-2-1-3-6-14/h1-8,11,23H,9-10,12-13H2.
What are the key properties of 2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanol?
2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanol has a molecular weight of 420.33 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanol is sourced from PubChem (CID 20896450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).