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

C14H15F2N3O3S — CID 4962863

IUPAC3-[3-(difluoromethylsulfanyl)-5-(4-ethoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid
SMILESCCOc1ccc(-c2nnc(SC(F)F)n2CCC(=O)O)cc1
InChIInChI=1S/C14H15F2N3O3S/c1-2-22-10-5-3-9(4-6-10)12-17-18-14(23-13(15)16)19(12)8-7-11(20)21/h3-6,13H,2,7-8H2,1H3,(H,20,21)
InChIKeyNLJCAFIBAFOLPC-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.13
Rot. Bonds8

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

3-[3-(difluoromethylsulfanyl)-5-(4-ethoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid (PubChem CID 4962863) has the molecular formula C14H15F2N3O3S and a molecular weight of 343.36 g/mol. Its IUPAC name is 3-[3-(difluoromethylsulfanyl)-5-(4-ethoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(difluoromethylsulfanyl)-5-(4-ethoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid
PubChem CID4962863
Molecular FormulaC14H15F2N3O3S
Molecular Weight343.36 g/mol
Exact Mass343.08
IUPAC Name3-[3-(difluoromethylsulfanyl)-5-(4-ethoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid
SMILESCCOc1ccc(-c2nnc(SC(F)F)n2CCC(=O)O)cc1
InChIInChI=1S/C14H15F2N3O3S/c1-2-22-10-5-3-9(4-6-10)12-17-18-14(23-13(15)16)19(12)8-7-11(20)21/h3-6,13H,2,7-8H2,1H3,(H,20,21)
InChIKeyNLJCAFIBAFOLPC-UHFFFAOYSA-N
XLogP3.13
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.13
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-ethoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid?
The IUPAC name of 3-[3-(difluoromethylsulfanyl)-5-(4-ethoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid (CID 4962863) is 3-[3-(difluoromethylsulfanyl)-5-(4-ethoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[3-(difluoromethylsulfanyl)-5-(4-ethoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[3-(difluoromethylsulfanyl)-5-(4-ethoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid is CCOc1ccc(-c2nnc(SC(F)F)n2CCC(=O)O)cc1.
What is the InChIKey of 3-[3-(difluoromethylsulfanyl)-5-(4-ethoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid?
The InChIKey is NLJCAFIBAFOLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O3S/c1-2-22-10-5-3-9(4-6-10)12-17-18-14(23-13(15)16)19(12)8-7-11(20)21/h3-6,13H,2,7-8H2,1H3,(H,20,21).
What are the key properties of 3-[3-(difluoromethylsulfanyl)-5-(4-ethoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid?
3-[3-(difluoromethylsulfanyl)-5-(4-ethoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid has a molecular weight of 343.36 g/mol, XLogP of 3.13, 8 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-ethoxyphenyl)-1,2,4-triazol-4-yl]propanoic acid is sourced from PubChem (CID 4962863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).