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

C19H19N3O3S — CID 3170242

IUPAC2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nnc(COc2ccccc2)n1Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H19N3O3S/c1-14(18(23)24)26-19-21-20-17(13-25-16-10-6-3-7-11-16)22(19)12-15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3,(H,23,24)
InChIKeyPBZRYQAEZYCYFL-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.47
Rot. Bonds8

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

2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 3170242) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID3170242
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nnc(COc2ccccc2)n1Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H19N3O3S/c1-14(18(23)24)26-19-21-20-17(13-25-16-10-6-3-7-11-16)22(19)12-15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3,(H,23,24)
InChIKeyPBZRYQAEZYCYFL-UHFFFAOYSA-N
XLogP3.47
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.47
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-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 3170242) is 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is CC(Sc1nnc(COc2ccccc2)n1Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is PBZRYQAEZYCYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-14(18(23)24)26-19-21-20-17(13-25-16-10-6-3-7-11-16)22(19)12-15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3,(H,23,24).
What are the key properties of 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 369.45 g/mol, XLogP of 3.47, 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-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 3170242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).