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

C19H19N3O3S — CID 1163879

IUPAC3-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCc1cccc(OCc2nnc(SCCC(=O)O)n2-c2ccccc2)c1
InChIInChI=1S/C19H19N3O3S/c1-14-6-5-9-16(12-14)25-13-17-20-21-19(26-11-10-18(23)24)22(17)15-7-3-2-4-8-15/h2-9,12H,10-11,13H2,1H3,(H,23,24)
InChIKeyPCDNZOXSTKPLSI-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.72
Rot. Bonds8

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

3-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 1163879) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 3-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID1163879
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name3-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCc1cccc(OCc2nnc(SCCC(=O)O)n2-c2ccccc2)c1
InChIInChI=1S/C19H19N3O3S/c1-14-6-5-9-16(12-14)25-13-17-20-21-19(26-11-10-18(23)24)22(17)15-7-3-2-4-8-15/h2-9,12H,10-11,13H2,1H3,(H,23,24)
InChIKeyPCDNZOXSTKPLSI-UHFFFAOYSA-N
XLogP3.72
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 ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 1163879) is 3-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is Cc1cccc(OCc2nnc(SCCC(=O)O)n2-c2ccccc2)c1.
What is the InChIKey of 3-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is PCDNZOXSTKPLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-14-6-5-9-16(12-14)25-13-17-20-21-19(26-11-10-18(23)24)22(17)15-7-3-2-4-8-15/h2-9,12H,10-11,13H2,1H3,(H,23,24).
What are the key properties of 3-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
3-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 369.45 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 1163879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).