3-phenyl-1-[3-(1,2,4-triazol-1-yl)azetidin-1-yl]propan-1-one

C14H16N4O — CID 51108705

IUPAC3-phenyl-1-[3-(1,2,4-triazol-1-yl)azetidin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CC(n2cncn2)C1
InChIInChI=1S/C14H16N4O/c19-14(7-6-12-4-2-1-3-5-12)17-8-13(9-17)18-11-15-10-16-18/h1-5,10-11,13H,6-9H2
InChIKeyJHIAEKDRBBPBDU-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.29
Rot. Bonds4

About 3-phenyl-1-[3-(1,2,4-triazol-1-yl)azetidin-1-yl]propan-1-one

3-phenyl-1-[3-(1,2,4-triazol-1-yl)azetidin-1-yl]propan-1-one (PubChem CID 51108705) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-phenyl-1-[3-(1,2,4-triazol-1-yl)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-[3-(1,2,4-triazol-1-yl)azetidin-1-yl]propan-1-one
PubChem CID51108705
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name3-phenyl-1-[3-(1,2,4-triazol-1-yl)azetidin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CC(n2cncn2)C1
InChIInChI=1S/C14H16N4O/c19-14(7-6-12-4-2-1-3-5-12)17-8-13(9-17)18-11-15-10-16-18/h1-5,10-11,13H,6-9H2
InChIKeyJHIAEKDRBBPBDU-UHFFFAOYSA-N
XLogP1.29
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,2,4-triazol-1-yl)azetidine-1-carboxylic acid
CID 146452836
1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-3-phenylpropan-1-one
CID 121189876
1-(3-benzylazetidin-1-yl)-3-phenylpropan-1-one
CID 47082882
benzyl N-[2-oxo-2-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethyl]carbamate
CID 95338572
5-(4-methylphenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]pentan-1-one
CID 95736663
3-phenyl-1-[3-(pyrimidin-4-ylamino)azetidin-1-yl]propan-1-one
CID 166315716
2-methyl-1-[2-(3-phenylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 134071367
3-phenyl-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one
CID 56907792
[(2R)-1-benzylpyrrolidin-2-yl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 100837164
1-[1-(3-phenylpropanoyl)azetidin-3-yl]piperidine-4-carboxamide
CID 121153798
2-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95770227
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-chlorophenyl)propan-1-one
CID 172668129

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[3-(1,2,4-triazol-1-yl)azetidin-1-yl]propan-1-one?
The IUPAC name of 3-phenyl-1-[3-(1,2,4-triazol-1-yl)azetidin-1-yl]propan-1-one (CID 51108705) is 3-phenyl-1-[3-(1,2,4-triazol-1-yl)azetidin-1-yl]propan-1-one.
What is the SMILES notation for 3-phenyl-1-[3-(1,2,4-triazol-1-yl)azetidin-1-yl]propan-1-one?
The canonical SMILES for 3-phenyl-1-[3-(1,2,4-triazol-1-yl)azetidin-1-yl]propan-1-one is O=C(CCc1ccccc1)N1CC(n2cncn2)C1.
What is the InChIKey of 3-phenyl-1-[3-(1,2,4-triazol-1-yl)azetidin-1-yl]propan-1-one?
The InChIKey is JHIAEKDRBBPBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c19-14(7-6-12-4-2-1-3-5-12)17-8-13(9-17)18-11-15-10-16-18/h1-5,10-11,13H,6-9H2.
What are the key properties of 3-phenyl-1-[3-(1,2,4-triazol-1-yl)azetidin-1-yl]propan-1-one?
3-phenyl-1-[3-(1,2,4-triazol-1-yl)azetidin-1-yl]propan-1-one has a molecular weight of 256.31 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[3-(1,2,4-triazol-1-yl)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 51108705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).