(5S)-4-butyl-5-phenyl-1,2,4-triazolidin-3-one

C12H17N3O — CID 97301803

IUPAC(5S)-4-butyl-5-phenyl-1,2,4-triazolidin-3-one
SMILESCCCCN1C(=O)NN[C@H]1c1ccccc1
InChIInChI=1S/C12H17N3O/c1-2-3-9-15-11(13-14-12(15)16)10-7-5-4-6-8-10/h4-8,11,13H,2-3,9H2,1H3,(H,14,16)/t11-/m1/s1
InChIKeyVUTFABWFXOHKGE-LLVKDONJSA-N
MW219.29 g/mol
LogP2.02
Rot. Bonds4

About (5S)-4-butyl-5-phenyl-1,2,4-triazolidin-3-one

(5S)-4-butyl-5-phenyl-1,2,4-triazolidin-3-one (PubChem CID 97301803) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is (5S)-4-butyl-5-phenyl-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name(5S)-4-butyl-5-phenyl-1,2,4-triazolidin-3-one
PubChem CID97301803
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name(5S)-4-butyl-5-phenyl-1,2,4-triazolidin-3-one
SMILESCCCCN1C(=O)NN[C@H]1c1ccccc1
InChIInChI=1S/C12H17N3O/c1-2-3-9-15-11(13-14-12(15)16)10-7-5-4-6-8-10/h4-8,11,13H,2-3,9H2,1H3,(H,14,16)/t11-/m1/s1
InChIKeyVUTFABWFXOHKGE-LLVKDONJSA-N
XLogP2.02
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dibutyl-2-phenylimidazolidin-4-one
CID 83237789
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CID 83250974
4-benzyl-1-butylazetidin-2-one
CID 86190057
1,3-dibutyl-4,5-dimethyl-2-phenyl-2H-imidazole;hydroiodide
CID 174891978
(4S)-3-butyl-4-phenyl-1,3-oxazolidin-2-one
CID 134941159
1-butyl-6-cyclopropyl-3-phenylpiperazine-2,5-dione
CID 64885551
(2S,3S)-1-butyl-2,3-diphenylaziridine
CID 102330733
3-butyl-5-phenylimidazolidin-4-one
CID 83238128
5-phenyl-6-propyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83242074
1-butyl-4-phenylpiperidine-2,6-dione
CID 58822038
5-butyl-3-(2-methylsulfanylethyl)-2-phenylimidazolidin-4-one
CID 83258190
3-butyl-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 54780096

Frequently Asked Questions

What is the IUPAC name of (5S)-4-butyl-5-phenyl-1,2,4-triazolidin-3-one?
The IUPAC name of (5S)-4-butyl-5-phenyl-1,2,4-triazolidin-3-one (CID 97301803) is (5S)-4-butyl-5-phenyl-1,2,4-triazolidin-3-one.
What is the SMILES notation for (5S)-4-butyl-5-phenyl-1,2,4-triazolidin-3-one?
The canonical SMILES for (5S)-4-butyl-5-phenyl-1,2,4-triazolidin-3-one is CCCCN1C(=O)NN[C@H]1c1ccccc1.
What is the InChIKey of (5S)-4-butyl-5-phenyl-1,2,4-triazolidin-3-one?
The InChIKey is VUTFABWFXOHKGE-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17N3O/c1-2-3-9-15-11(13-14-12(15)16)10-7-5-4-6-8-10/h4-8,11,13H,2-3,9H2,1H3,(H,14,16)/t11-/m1/s1.
What are the key properties of (5S)-4-butyl-5-phenyl-1,2,4-triazolidin-3-one?
(5S)-4-butyl-5-phenyl-1,2,4-triazolidin-3-one has a molecular weight of 219.29 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-butyl-5-phenyl-1,2,4-triazolidin-3-one is sourced from PubChem (CID 97301803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).