2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

C18H17N3O3S — CID 3144281

IUPAC2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nnc(COc2ccccc2)n1-c1ccccc1)C(=O)O
InChIInChI=1S/C18H17N3O3S/c1-13(17(22)23)25-18-20-19-16(12-24-15-10-6-3-7-11-15)21(18)14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,22,23)
InChIKeyPCJHPSHWRFNSTL-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.41
Rot. Bonds7

About 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 3144281) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID3144281
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nnc(COc2ccccc2)n1-c1ccccc1)C(=O)O
InChIInChI=1S/C18H17N3O3S/c1-13(17(22)23)25-18-20-19-16(12-24-15-10-6-3-7-11-15)21(18)14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,22,23)
InChIKeyPCJHPSHWRFNSTL-UHFFFAOYSA-N
XLogP3.41
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 3144281) is 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is CC(Sc1nnc(COc2ccccc2)n1-c1ccccc1)C(=O)O.
What is the InChIKey of 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is PCJHPSHWRFNSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-13(17(22)23)25-18-20-19-16(12-24-15-10-6-3-7-11-15)21(18)14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,22,23).
What are the key properties of 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 355.42 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 3144281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).