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

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

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Related Compounds

US10815215, Example 17
CID 134470039
US10815215, Example 21
CID 134469745
US10815215, Example 54
CID 134469778
US10815215, Example 68
CID 134469805
US10815215, Example 43
CID 134469809
US10815215, Example 12
CID 134469814
US10815215, Example 37
CID 134469823
US10815215, Example 47
CID 134469829
US10815215, Example 59
CID 134469841
US10815215, Example 65
CID 134469851
US10815215, Example 67
CID 134469856
US10815215, Example 73
CID 134469863

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).