2-[4-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-methylphenoxy]propanoic acid

C14H14ClF2N3O4 — CID 14392500

IUPAC2-[4-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-methylphenoxy]propanoic acid
SMILESCc1cc(Cl)c(-n2nc(C)n(C(F)F)c2=O)cc1OC(C)C(=O)O
InChIInChI=1S/C14H14ClF2N3O4/c1-6-4-9(15)10(5-11(6)24-7(2)12(21)22)20-14(23)19(13(16)17)8(3)18-20/h4-5,7,13H,1-3H3,(H,21,22)
InChIKeyOXTJRFFVKXPENS-UHFFFAOYSA-N
MW361.73 g/mol
LogP2.55
Rot. Bonds5

About 2-[4-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-methylphenoxy]propanoic acid

2-[4-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-methylphenoxy]propanoic acid (PubChem CID 14392500) has the molecular formula C14H14ClF2N3O4 and a molecular weight of 361.73 g/mol. Its IUPAC name is 2-[4-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-methylphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-methylphenoxy]propanoic acid
PubChem CID14392500
Molecular FormulaC14H14ClF2N3O4
Molecular Weight361.73 g/mol
Exact Mass361.06
IUPAC Name2-[4-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-methylphenoxy]propanoic acid
SMILESCc1cc(Cl)c(-n2nc(C)n(C(F)F)c2=O)cc1OC(C)C(=O)O
InChIInChI=1S/C14H14ClF2N3O4/c1-6-4-9(15)10(5-11(6)24-7(2)12(21)22)20-14(23)19(13(16)17)8(3)18-20/h4-5,7,13H,1-3H3,(H,21,22)
InChIKeyOXTJRFFVKXPENS-UHFFFAOYSA-N
XLogP2.55
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.73
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-methylphenoxy]propanoic acid?
The IUPAC name of 2-[4-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-methylphenoxy]propanoic acid (CID 14392500) is 2-[4-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-methylphenoxy]propanoic acid.
What is the SMILES notation for 2-[4-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-methylphenoxy]propanoic acid?
The canonical SMILES for 2-[4-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-methylphenoxy]propanoic acid is Cc1cc(Cl)c(-n2nc(C)n(C(F)F)c2=O)cc1OC(C)C(=O)O.
What is the InChIKey of 2-[4-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-methylphenoxy]propanoic acid?
The InChIKey is OXTJRFFVKXPENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2N3O4/c1-6-4-9(15)10(5-11(6)24-7(2)12(21)22)20-14(23)19(13(16)17)8(3)18-20/h4-5,7,13H,1-3H3,(H,21,22).
What are the key properties of 2-[4-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-methylphenoxy]propanoic acid?
2-[4-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-methylphenoxy]propanoic acid has a molecular weight of 361.73 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-methylphenoxy]propanoic acid is sourced from PubChem (CID 14392500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).