2-[4-[[2-(4-methoxyphenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid

C20H21N3O4S — CID 11682744

IUPAC2-[4-[[2-(4-methoxyphenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCOc1ccc(-n2nc(C)c(CSc3ccc(OCC(=O)O)c(C)c3)n2)cc1
InChIInChI=1S/C20H21N3O4S/c1-13-10-17(8-9-19(13)27-11-20(24)25)28-12-18-14(2)21-23(22-18)15-4-6-16(26-3)7-5-15/h4-10H,11-12H2,1-3H3,(H,24,25)
InChIKeyZNMZQBWCXVDAKA-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.65
Rot. Bonds8

About 2-[4-[[2-(4-methoxyphenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid

2-[4-[[2-(4-methoxyphenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 11682744) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[4-[[2-(4-methoxyphenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-methoxyphenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID11682744
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name2-[4-[[2-(4-methoxyphenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCOc1ccc(-n2nc(C)c(CSc3ccc(OCC(=O)O)c(C)c3)n2)cc1
InChIInChI=1S/C20H21N3O4S/c1-13-10-17(8-9-19(13)27-11-20(24)25)28-12-18-14(2)21-23(22-18)15-4-6-16(26-3)7-5-15/h4-10H,11-12H2,1-3H3,(H,24,25)
InChIKeyZNMZQBWCXVDAKA-UHFFFAOYSA-N
XLogP3.65
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-methoxyphenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[2-(4-methoxyphenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (CID 11682744) is 2-[4-[[2-(4-methoxyphenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[2-(4-methoxyphenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[2-(4-methoxyphenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is COc1ccc(-n2nc(C)c(CSc3ccc(OCC(=O)O)c(C)c3)n2)cc1.
What is the InChIKey of 2-[4-[[2-(4-methoxyphenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is ZNMZQBWCXVDAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-13-10-17(8-9-19(13)27-11-20(24)25)28-12-18-14(2)21-23(22-18)15-4-6-16(26-3)7-5-15/h4-10H,11-12H2,1-3H3,(H,24,25).
What are the key properties of 2-[4-[[2-(4-methoxyphenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[[2-(4-methoxyphenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 399.47 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-methoxyphenyl)-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 11682744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).