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

C20H21N3O3S — CID 3168539

IUPAC2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCc1ccc(OCc2nnc(SC(C)C(=O)O)n2Cc2ccccc2)cc1
InChIInChI=1S/C20H21N3O3S/c1-14-8-10-17(11-9-14)26-13-18-21-22-20(27-15(2)19(24)25)23(18)12-16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H,24,25)
InChIKeySCNQRLOULDHKJZ-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.78
Rot. Bonds8

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

2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 3168539) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID3168539
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCc1ccc(OCc2nnc(SC(C)C(=O)O)n2Cc2ccccc2)cc1
InChIInChI=1S/C20H21N3O3S/c1-14-8-10-17(11-9-14)26-13-18-21-22-20(27-15(2)19(24)25)23(18)12-16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H,24,25)
InChIKeySCNQRLOULDHKJZ-UHFFFAOYSA-N
XLogP3.78
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.78
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-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 3168539) is 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is Cc1ccc(OCc2nnc(SC(C)C(=O)O)n2Cc2ccccc2)cc1.
What is the InChIKey of 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is SCNQRLOULDHKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-14-8-10-17(11-9-14)26-13-18-21-22-20(27-15(2)19(24)25)23(18)12-16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H,24,25).
What are the key properties of 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 383.47 g/mol, XLogP of 3.78, 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-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 3168539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).