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

C17H11ClF3N3O4 — CID 19912213

IUPAC4-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenoxy]benzoic acid
SMILESCc1nn(-c2cc(Oc3ccc(C(=O)O)cc3)c(Cl)cc2F)c(=O)n1C(F)F
InChIInChI=1S/C17H11ClF3N3O4/c1-8-22-24(17(27)23(8)16(20)21)13-7-14(11(18)6-12(13)19)28-10-4-2-9(3-5-10)15(25)26/h2-7,16H,1H3,(H,25,26)
InChIKeySXJRUROOMJYQPT-UHFFFAOYSA-N
MW413.74 g/mol
LogP4.02
Rot. Bonds5

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

4-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenoxy]benzoic acid (PubChem CID 19912213) has the molecular formula C17H11ClF3N3O4 and a molecular weight of 413.74 g/mol. Its IUPAC name is 4-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenoxy]benzoic acid
PubChem CID19912213
Molecular FormulaC17H11ClF3N3O4
Molecular Weight413.74 g/mol
Exact Mass413.04
IUPAC Name4-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenoxy]benzoic acid
SMILESCc1nn(-c2cc(Oc3ccc(C(=O)O)cc3)c(Cl)cc2F)c(=O)n1C(F)F
InChIInChI=1S/C17H11ClF3N3O4/c1-8-22-24(17(27)23(8)16(20)21)13-7-14(11(18)6-12(13)19)28-10-4-2-9(3-5-10)15(25)26/h2-7,16H,1H3,(H,25,26)
InChIKeySXJRUROOMJYQPT-UHFFFAOYSA-N
XLogP4.02
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.74
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenoxy]benzoic acid?
The IUPAC name of 4-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenoxy]benzoic acid (CID 19912213) is 4-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenoxy]benzoic acid.
What is the SMILES notation for 4-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenoxy]benzoic acid?
The canonical SMILES for 4-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenoxy]benzoic acid is Cc1nn(-c2cc(Oc3ccc(C(=O)O)cc3)c(Cl)cc2F)c(=O)n1C(F)F.
What is the InChIKey of 4-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenoxy]benzoic acid?
The InChIKey is SXJRUROOMJYQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N3O4/c1-8-22-24(17(27)23(8)16(20)21)13-7-14(11(18)6-12(13)19)28-10-4-2-9(3-5-10)15(25)26/h2-7,16H,1H3,(H,25,26).
What are the key properties of 4-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenoxy]benzoic acid?
4-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenoxy]benzoic acid has a molecular weight of 413.74 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenoxy]benzoic acid is sourced from PubChem (CID 19912213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).