(2S)-2-phenyl-1-[3-(triazol-1-yl)azetidin-1-yl]butan-1-one

C15H18N4O — CID 129352862

IUPAC(2S)-2-phenyl-1-[3-(triazol-1-yl)azetidin-1-yl]butan-1-one
SMILESCC[C@H](C(=O)N1CC(n2ccnn2)C1)c1ccccc1
InChIInChI=1S/C15H18N4O/c1-2-14(12-6-4-3-5-7-12)15(20)18-10-13(11-18)19-9-8-16-17-19/h3-9,13-14H,2,10-11H2,1H3/t14-/m0/s1
InChIKeyOZKROZFXXFCQAM-AWEZNQCLSA-N
MW270.34 g/mol
LogP1.86
Rot. Bonds4

About (2S)-2-phenyl-1-[3-(triazol-1-yl)azetidin-1-yl]butan-1-one

(2S)-2-phenyl-1-[3-(triazol-1-yl)azetidin-1-yl]butan-1-one (PubChem CID 129352862) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is (2S)-2-phenyl-1-[3-(triazol-1-yl)azetidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-phenyl-1-[3-(triazol-1-yl)azetidin-1-yl]butan-1-one
PubChem CID129352862
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name(2S)-2-phenyl-1-[3-(triazol-1-yl)azetidin-1-yl]butan-1-one
SMILESCC[C@H](C(=O)N1CC(n2ccnn2)C1)c1ccccc1
InChIInChI=1S/C15H18N4O/c1-2-14(12-6-4-3-5-7-12)15(20)18-10-13(11-18)19-9-8-16-17-19/h3-9,13-14H,2,10-11H2,1H3/t14-/m0/s1
InChIKeyOZKROZFXXFCQAM-AWEZNQCLSA-N
XLogP1.86
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-1-[3-(triazol-1-yl)azetidin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-phenyl-1-[3-(triazol-1-yl)azetidin-1-yl]butan-1-one (CID 129352862) is (2S)-2-phenyl-1-[3-(triazol-1-yl)azetidin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-phenyl-1-[3-(triazol-1-yl)azetidin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-phenyl-1-[3-(triazol-1-yl)azetidin-1-yl]butan-1-one is CC[C@H](C(=O)N1CC(n2ccnn2)C1)c1ccccc1.
What is the InChIKey of (2S)-2-phenyl-1-[3-(triazol-1-yl)azetidin-1-yl]butan-1-one?
The InChIKey is OZKROZFXXFCQAM-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18N4O/c1-2-14(12-6-4-3-5-7-12)15(20)18-10-13(11-18)19-9-8-16-17-19/h3-9,13-14H,2,10-11H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-2-phenyl-1-[3-(triazol-1-yl)azetidin-1-yl]butan-1-one?
(2S)-2-phenyl-1-[3-(triazol-1-yl)azetidin-1-yl]butan-1-one has a molecular weight of 270.34 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-1-[3-(triazol-1-yl)azetidin-1-yl]butan-1-one is sourced from PubChem (CID 129352862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).