2-[4-[[4-(2-bromo-5-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methylsulfanyl]-2-methylphenoxy]acetic acid

C18H15BrFN3O4S — CID 171612659

IUPAC2-[4-[[4-(2-bromo-5-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCn2ncn(-c3cc(F)ccc3Br)c2=O)ccc1OCC(=O)O
InChIInChI=1S/C18H15BrFN3O4S/c1-11-6-13(3-5-16(11)27-8-17(24)25)28-10-23-18(26)22(9-21-23)15-7-12(20)2-4-14(15)19/h2-7,9H,8,10H2,1H3,(H,24,25)
InChIKeyVSHFYCXLMDVOHH-UHFFFAOYSA-N
MW468.30 g/mol
LogP3.46
Rot. Bonds7

About 2-[4-[[4-(2-bromo-5-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methylsulfanyl]-2-methylphenoxy]acetic acid

2-[4-[[4-(2-bromo-5-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 171612659) has the molecular formula C18H15BrFN3O4S and a molecular weight of 468.30 g/mol. Its IUPAC name is 2-[4-[[4-(2-bromo-5-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(2-bromo-5-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID171612659
Molecular FormulaC18H15BrFN3O4S
Molecular Weight468.30 g/mol
Exact Mass467.00
IUPAC Name2-[4-[[4-(2-bromo-5-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCn2ncn(-c3cc(F)ccc3Br)c2=O)ccc1OCC(=O)O
InChIInChI=1S/C18H15BrFN3O4S/c1-11-6-13(3-5-16(11)27-8-17(24)25)28-10-23-18(26)22(9-21-23)15-7-12(20)2-4-14(15)19/h2-7,9H,8,10H2,1H3,(H,24,25)
InChIKeyVSHFYCXLMDVOHH-UHFFFAOYSA-N
XLogP3.46
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.30
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[4-(2-bromo-5-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methylsulfanyl]-2-methylphenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2-bromo-5-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-(2-bromo-5-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (CID 171612659) is 2-[4-[[4-(2-bromo-5-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-(2-bromo-5-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-(2-bromo-5-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is Cc1cc(SCn2ncn(-c3cc(F)ccc3Br)c2=O)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[[4-(2-bromo-5-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is VSHFYCXLMDVOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN3O4S/c1-11-6-13(3-5-16(11)27-8-17(24)25)28-10-23-18(26)22(9-21-23)15-7-12(20)2-4-14(15)19/h2-7,9H,8,10H2,1H3,(H,24,25).
What are the key properties of 2-[4-[[4-(2-bromo-5-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[[4-(2-bromo-5-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 468.30 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(2-bromo-5-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 171612659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).