5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-pentan-2-yl]oxybenzoic acid

C18H24FN3O4 — CID 134470009

IUPAC5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-pentan-2-yl]oxybenzoic acid
SMILESCCC[C@H](C)Oc1cc(-n2nc(C(C)C)n(C)c2=O)c(F)cc1C(=O)O
InChIInChI=1S/C18H24FN3O4/c1-6-7-11(4)26-15-9-14(13(19)8-12(15)17(23)24)22-18(25)21(5)16(20-22)10(2)3/h8-11H,6-7H2,1-5H3,(H,23,24)/t11-/m0/s1
InChIKeyWDVFZORELWRVKU-NSHDSACASA-N
MW365.41 g/mol
LogP3.10
Rot. Bonds7

About 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-pentan-2-yl]oxybenzoic acid

5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-pentan-2-yl]oxybenzoic acid (PubChem CID 134470009) has the molecular formula C18H24FN3O4 and a molecular weight of 365.41 g/mol. Its IUPAC name is 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-pentan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-pentan-2-yl]oxybenzoic acid
PubChem CID134470009
Molecular FormulaC18H24FN3O4
Molecular Weight365.41 g/mol
Exact Mass365.18
IUPAC Name5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-pentan-2-yl]oxybenzoic acid
SMILESCCC[C@H](C)Oc1cc(-n2nc(C(C)C)n(C)c2=O)c(F)cc1C(=O)O
InChIInChI=1S/C18H24FN3O4/c1-6-7-11(4)26-15-9-14(13(19)8-12(15)17(23)24)22-18(25)21(5)16(20-22)10(2)3/h8-11H,6-7H2,1-5H3,(H,23,24)/t11-/m0/s1
InChIKeyWDVFZORELWRVKU-NSHDSACASA-N
XLogP3.10
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-pentan-2-yl]oxybenzoic acid?
The IUPAC name of 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-pentan-2-yl]oxybenzoic acid (CID 134470009) is 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-pentan-2-yl]oxybenzoic acid.
What is the SMILES notation for 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-pentan-2-yl]oxybenzoic acid?
The canonical SMILES for 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-pentan-2-yl]oxybenzoic acid is CCC[C@H](C)Oc1cc(-n2nc(C(C)C)n(C)c2=O)c(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-pentan-2-yl]oxybenzoic acid?
The InChIKey is WDVFZORELWRVKU-NSHDSACASA-N. The full InChI is InChI=1S/C18H24FN3O4/c1-6-7-11(4)26-15-9-14(13(19)8-12(15)17(23)24)22-18(25)21(5)16(20-22)10(2)3/h8-11H,6-7H2,1-5H3,(H,23,24)/t11-/m0/s1.
What are the key properties of 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-pentan-2-yl]oxybenzoic acid?
5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-pentan-2-yl]oxybenzoic acid has a molecular weight of 365.41 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-pentan-2-yl]oxybenzoic acid is sourced from PubChem (CID 134470009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).