2-[4-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid

C19H18FN3O3S — CID 46838979

IUPAC2-[4-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1ccc(-n2cc(CSc3ccc(OCC(=O)O)c(C)c3)nn2)cc1F
InChIInChI=1S/C19H18FN3O3S/c1-12-3-4-15(8-17(12)20)23-9-14(21-22-23)11-27-16-5-6-18(13(2)7-16)26-10-19(24)25/h3-9H,10-11H2,1-2H3,(H,24,25)
InChIKeyDQULYXPMOGOCGG-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.78
Rot. Bonds7

About 2-[4-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid

2-[4-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 46838979) has the molecular formula C19H18FN3O3S and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[4-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID46838979
Molecular FormulaC19H18FN3O3S
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC Name2-[4-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1ccc(-n2cc(CSc3ccc(OCC(=O)O)c(C)c3)nn2)cc1F
InChIInChI=1S/C19H18FN3O3S/c1-12-3-4-15(8-17(12)20)23-9-14(21-22-23)11-27-16-5-6-18(13(2)7-16)26-10-19(24)25/h3-9H,10-11H2,1-2H3,(H,24,25)
InChIKeyDQULYXPMOGOCGG-UHFFFAOYSA-N
XLogP3.78
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
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-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (CID 46838979) is 2-[4-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is Cc1ccc(-n2cc(CSc3ccc(OCC(=O)O)c(C)c3)nn2)cc1F.
What is the InChIKey of 2-[4-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is DQULYXPMOGOCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S/c1-12-3-4-15(8-17(12)20)23-9-14(21-22-23)11-27-16-5-6-18(13(2)7-16)26-10-19(24)25/h3-9H,10-11H2,1-2H3,(H,24,25).
What are the key properties of 2-[4-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 387.44 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 46838979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).