2-[4-[[2-(3,4-difluorophenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid

C19H17F2N3O3S — CID 11553218

IUPAC2-[4-[[2-(3,4-difluorophenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCc2nn(-c3ccc(F)c(F)c3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C19H17F2N3O3S/c1-11-7-14(4-6-18(11)27-9-19(25)26)28-10-17-12(2)22-24(23-17)13-3-5-15(20)16(21)8-13/h3-8H,9-10H2,1-2H3,(H,25,26)
InChIKeyCYLUIGMQXPBUNA-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.92
Rot. Bonds7

About 2-[4-[[2-(3,4-difluorophenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid

2-[4-[[2-(3,4-difluorophenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 11553218) has the molecular formula C19H17F2N3O3S and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-[4-[[2-(3,4-difluorophenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(3,4-difluorophenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID11553218
Molecular FormulaC19H17F2N3O3S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Name2-[4-[[2-(3,4-difluorophenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCc2nn(-c3ccc(F)c(F)c3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C19H17F2N3O3S/c1-11-7-14(4-6-18(11)27-9-19(25)26)28-10-17-12(2)22-24(23-17)13-3-5-15(20)16(21)8-13/h3-8H,9-10H2,1-2H3,(H,25,26)
InChIKeyCYLUIGMQXPBUNA-UHFFFAOYSA-N
XLogP3.92
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3,4-difluorophenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[2-(3,4-difluorophenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (CID 11553218) is 2-[4-[[2-(3,4-difluorophenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[2-(3,4-difluorophenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[2-(3,4-difluorophenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is Cc1cc(SCc2nn(-c3ccc(F)c(F)c3)nc2C)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[[2-(3,4-difluorophenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is CYLUIGMQXPBUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O3S/c1-11-7-14(4-6-18(11)27-9-19(25)26)28-10-17-12(2)22-24(23-17)13-3-5-15(20)16(21)8-13/h3-8H,9-10H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-[[2-(3,4-difluorophenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[[2-(3,4-difluorophenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 405.43 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3,4-difluorophenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 11553218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).