5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one

C18H23FN4O2 — CID 137299459

IUPAC5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
SMILESCC(C)(C)C(=O)N1CCCC(c2nn(-c3ccc(F)cc3)c(=O)[nH]2)C1
InChIInChI=1S/C18H23FN4O2/c1-18(2,3)16(24)22-10-4-5-12(11-22)15-20-17(25)23(21-15)14-8-6-13(19)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H,20,21,25)
InChIKeyCUSCFHRIAQNICC-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.45
Rot. Bonds2

About 5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one

5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one (PubChem CID 137299459) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is 5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
PubChem CID137299459
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
SMILESCC(C)(C)C(=O)N1CCCC(c2nn(-c3ccc(F)cc3)c(=O)[nH]2)C1
InChIInChI=1S/C18H23FN4O2/c1-18(2,3)16(24)22-10-4-5-12(11-22)15-20-17(25)23(21-15)14-8-6-13(19)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H,20,21,25)
InChIKeyCUSCFHRIAQNICC-UHFFFAOYSA-N
XLogP2.45
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one (CID 137299459) is 5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one is CC(C)(C)C(=O)N1CCCC(c2nn(-c3ccc(F)cc3)c(=O)[nH]2)C1.
What is the InChIKey of 5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is CUSCFHRIAQNICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-18(2,3)16(24)22-10-4-5-12(11-22)15-20-17(25)23(21-15)14-8-6-13(19)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H,20,21,25).
What are the key properties of 5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one?
5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 346.41 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).