3-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid

C13H13F2N3O3S — CID 16782202

IUPAC3-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid
SMILESCOc1ccc(-c2nnc(SC(F)F)n2CCC(=O)O)cc1
InChIInChI=1S/C13H13F2N3O3S/c1-21-9-4-2-8(3-5-9)11-16-17-13(22-12(14)15)18(11)7-6-10(19)20/h2-5,12H,6-7H2,1H3,(H,19,20)
InChIKeyMKGBYWYZCVUGFK-UHFFFAOYSA-N
MW329.33 g/mol
LogP2.74
Rot. Bonds7

About 3-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid

3-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid (PubChem CID 16782202) has the molecular formula C13H13F2N3O3S and a molecular weight of 329.33 g/mol. Its IUPAC name is 3-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid
PubChem CID16782202
Molecular FormulaC13H13F2N3O3S
Molecular Weight329.33 g/mol
Exact Mass329.06
IUPAC Name3-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid
SMILESCOc1ccc(-c2nnc(SC(F)F)n2CCC(=O)O)cc1
InChIInChI=1S/C13H13F2N3O3S/c1-21-9-4-2-8(3-5-9)11-16-17-13(22-12(14)15)18(11)7-6-10(19)20/h2-5,12H,6-7H2,1H3,(H,19,20)
InChIKeyMKGBYWYZCVUGFK-UHFFFAOYSA-N
XLogP2.74
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid?
The IUPAC name of 3-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid (CID 16782202) is 3-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid is COc1ccc(-c2nnc(SC(F)F)n2CCC(=O)O)cc1.
What is the InChIKey of 3-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid?
The InChIKey is MKGBYWYZCVUGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O3S/c1-21-9-4-2-8(3-5-9)11-16-17-13(22-12(14)15)18(11)7-6-10(19)20/h2-5,12H,6-7H2,1H3,(H,19,20).
What are the key properties of 3-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid?
3-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid has a molecular weight of 329.33 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid is sourced from PubChem (CID 16782202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).