2-methyl-2-[2-methyl-4-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]phenoxy]propanoic acid

C21H23N3O3S — CID 134135544

IUPAC2-methyl-2-[2-methyl-4-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]phenoxy]propanoic acid
SMILESCc1cc(SCc2nn(-c3ccccc3)nc2C)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C21H23N3O3S/c1-14-12-17(10-11-19(14)27-21(3,4)20(25)26)28-13-18-15(2)22-24(23-18)16-8-6-5-7-9-16/h5-12H,13H2,1-4H3,(H,25,26)
InChIKeyPYTSSEYHFVZNIZ-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.42
Rot. Bonds7

About 2-methyl-2-[2-methyl-4-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]phenoxy]propanoic acid

2-methyl-2-[2-methyl-4-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]phenoxy]propanoic acid (PubChem CID 134135544) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]phenoxy]propanoic acid
PubChem CID134135544
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-methyl-2-[2-methyl-4-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]phenoxy]propanoic acid
SMILESCc1cc(SCc2nn(-c3ccccc3)nc2C)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C21H23N3O3S/c1-14-12-17(10-11-19(14)27-21(3,4)20(25)26)28-13-18-15(2)22-24(23-18)16-8-6-5-7-9-16/h5-12H,13H2,1-4H3,(H,25,26)
InChIKeyPYTSSEYHFVZNIZ-UHFFFAOYSA-N
XLogP4.42
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]phenoxy]propanoic acid (CID 134135544) is 2-methyl-2-[2-methyl-4-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]phenoxy]propanoic acid is Cc1cc(SCc2nn(-c3ccccc3)nc2C)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]phenoxy]propanoic acid?
The InChIKey is PYTSSEYHFVZNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14-12-17(10-11-19(14)27-21(3,4)20(25)26)28-13-18-15(2)22-24(23-18)16-8-6-5-7-9-16/h5-12H,13H2,1-4H3,(H,25,26).
What are the key properties of 2-methyl-2-[2-methyl-4-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]phenoxy]propanoic acid has a molecular weight of 397.50 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-4-[(5-methyl-2-phenyltriazol-4-yl)methylsulfanyl]phenoxy]propanoic acid is sourced from PubChem (CID 134135544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).