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

C19H19N3O3S — CID 3168528

IUPAC2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCc1cccc(OCc2nnc(SC(C)C(=O)O)n2-c2ccccc2)c1
InChIInChI=1S/C19H19N3O3S/c1-13-7-6-10-16(11-13)25-12-17-20-21-19(26-14(2)18(23)24)22(17)15-8-4-3-5-9-15/h3-11,14H,12H2,1-2H3,(H,23,24)
InChIKeyCROFBTSYMPSDOM-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.72
Rot. Bonds7

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

2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 3168528) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID3168528
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCc1cccc(OCc2nnc(SC(C)C(=O)O)n2-c2ccccc2)c1
InChIInChI=1S/C19H19N3O3S/c1-13-7-6-10-16(11-13)25-12-17-20-21-19(26-14(2)18(23)24)22(17)15-8-4-3-5-9-15/h3-11,14H,12H2,1-2H3,(H,23,24)
InChIKeyCROFBTSYMPSDOM-UHFFFAOYSA-N
XLogP3.72
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
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 2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 3168528) is 2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is Cc1cccc(OCc2nnc(SC(C)C(=O)O)n2-c2ccccc2)c1.
What is the InChIKey of 2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is CROFBTSYMPSDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-13-7-6-10-16(11-13)25-12-17-20-21-19(26-14(2)18(23)24)22(17)15-8-4-3-5-9-15/h3-11,14H,12H2,1-2H3,(H,23,24).
What are the key properties of 2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
2-[[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, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 3168528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).