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

C19H18BrN3O3S — CID 20896449

IUPAC2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nnc(COc2cccc(Br)c2)n1Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H18BrN3O3S/c1-13(18(24)25)27-19-22-21-17(12-26-16-9-5-8-15(20)10-16)23(19)11-14-6-3-2-4-7-14/h2-10,13H,11-12H2,1H3,(H,24,25)
InChIKeyHRCZTQCAHBBBEM-UHFFFAOYSA-N
MW448.34 g/mol
LogP4.23
Rot. Bonds8

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

2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 20896449) has the molecular formula C19H18BrN3O3S and a molecular weight of 448.34 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID20896449
Molecular FormulaC19H18BrN3O3S
Molecular Weight448.34 g/mol
Exact Mass447.03
IUPAC Name2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nnc(COc2cccc(Br)c2)n1Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H18BrN3O3S/c1-13(18(24)25)27-19-22-21-17(12-26-16-9-5-8-15(20)10-16)23(19)11-14-6-3-2-4-7-14/h2-10,13H,11-12H2,1H3,(H,24,25)
InChIKeyHRCZTQCAHBBBEM-UHFFFAOYSA-N
XLogP4.23
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 54.23
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]propanoic acid?
The IUPAC name of 2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 20896449) is 2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is CC(Sc1nnc(COc2cccc(Br)c2)n1Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is HRCZTQCAHBBBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O3S/c1-13(18(24)25)27-19-22-21-17(12-26-16-9-5-8-15(20)10-16)23(19)11-14-6-3-2-4-7-14/h2-10,13H,11-12H2,1H3,(H,24,25).
What are the key properties of 2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 448.34 g/mol, XLogP of 4.23, 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]propanoic acid is sourced from PubChem (CID 20896449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).