2-[4-(3-ethylpentanoyl)-2-fluoro-5-[(2S)-pentan-2-yl]oxyphenyl]-5-(1-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one

C23H34FN3O4 — CID 160653861

IUPAC2-[4-(3-ethylpentanoyl)-2-fluoro-5-[(2S)-pentan-2-yl]oxyphenyl]-5-(1-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one
SMILESCCC[C@H](C)Oc1cc(-n2nc(C(C)O)n(C)c2=O)c(F)cc1C(=O)CC(CC)CC
InChIInChI=1S/C23H34FN3O4/c1-7-10-14(4)31-21-13-19(27-23(30)26(6)22(25-27)15(5)28)18(24)12-17(21)20(29)11-16(8-2)9-3/h12-16,28H,7-11H2,1-6H3/t14-,15?/m0/s1
InChIKeyRKUBJORHWVVSSD-MLCCFXAWSA-N
MW435.54 g/mol
LogP4.34
Rot. Bonds11

About 2-[4-(3-ethylpentanoyl)-2-fluoro-5-[(2S)-pentan-2-yl]oxyphenyl]-5-(1-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one

2-[4-(3-ethylpentanoyl)-2-fluoro-5-[(2S)-pentan-2-yl]oxyphenyl]-5-(1-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one (PubChem CID 160653861) has the molecular formula C23H34FN3O4 and a molecular weight of 435.54 g/mol. Its IUPAC name is 2-[4-(3-ethylpentanoyl)-2-fluoro-5-[(2S)-pentan-2-yl]oxyphenyl]-5-(1-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[4-(3-ethylpentanoyl)-2-fluoro-5-[(2S)-pentan-2-yl]oxyphenyl]-5-(1-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one
PubChem CID160653861
Molecular FormulaC23H34FN3O4
Molecular Weight435.54 g/mol
Exact Mass435.25
IUPAC Name2-[4-(3-ethylpentanoyl)-2-fluoro-5-[(2S)-pentan-2-yl]oxyphenyl]-5-(1-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one
SMILESCCC[C@H](C)Oc1cc(-n2nc(C(C)O)n(C)c2=O)c(F)cc1C(=O)CC(CC)CC
InChIInChI=1S/C23H34FN3O4/c1-7-10-14(4)31-21-13-19(27-23(30)26(6)22(25-27)15(5)28)18(24)12-17(21)20(29)11-16(8-2)9-3/h12-16,28H,7-11H2,1-6H3/t14-,15?/m0/s1
InChIKeyRKUBJORHWVVSSD-MLCCFXAWSA-N
XLogP4.34
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethylpentanoyl)-2-fluoro-5-[(2S)-pentan-2-yl]oxyphenyl]-5-(1-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[4-(3-ethylpentanoyl)-2-fluoro-5-[(2S)-pentan-2-yl]oxyphenyl]-5-(1-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one (CID 160653861) is 2-[4-(3-ethylpentanoyl)-2-fluoro-5-[(2S)-pentan-2-yl]oxyphenyl]-5-(1-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[4-(3-ethylpentanoyl)-2-fluoro-5-[(2S)-pentan-2-yl]oxyphenyl]-5-(1-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[4-(3-ethylpentanoyl)-2-fluoro-5-[(2S)-pentan-2-yl]oxyphenyl]-5-(1-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one is CCC[C@H](C)Oc1cc(-n2nc(C(C)O)n(C)c2=O)c(F)cc1C(=O)CC(CC)CC.
What is the InChIKey of 2-[4-(3-ethylpentanoyl)-2-fluoro-5-[(2S)-pentan-2-yl]oxyphenyl]-5-(1-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one?
The InChIKey is RKUBJORHWVVSSD-MLCCFXAWSA-N. The full InChI is InChI=1S/C23H34FN3O4/c1-7-10-14(4)31-21-13-19(27-23(30)26(6)22(25-27)15(5)28)18(24)12-17(21)20(29)11-16(8-2)9-3/h12-16,28H,7-11H2,1-6H3/t14-,15?/m0/s1.
What are the key properties of 2-[4-(3-ethylpentanoyl)-2-fluoro-5-[(2S)-pentan-2-yl]oxyphenyl]-5-(1-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one?
2-[4-(3-ethylpentanoyl)-2-fluoro-5-[(2S)-pentan-2-yl]oxyphenyl]-5-(1-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one has a molecular weight of 435.54 g/mol, XLogP of 4.34, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethylpentanoyl)-2-fluoro-5-[(2S)-pentan-2-yl]oxyphenyl]-5-(1-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 160653861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).