1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one

C17H19FN4O — CID 126798112

IUPAC1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one
SMILESCC(=CC(=O)N1CC(n2nc(C)nc2C)C1)c1cccc(F)c1
InChIInChI=1S/C17H19FN4O/c1-11(14-5-4-6-15(18)8-14)7-17(23)21-9-16(10-21)22-13(3)19-12(2)20-22/h4-8,16H,9-10H2,1-3H3
InChIKeyCMTNEKCYUAWHKE-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.52
Rot. Bonds3

About 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one

1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one (PubChem CID 126798112) has the molecular formula C17H19FN4O and a molecular weight of 314.36 g/mol. Its IUPAC name is 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one.

Molecular Properties

Compound Name1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one
PubChem CID126798112
Molecular FormulaC17H19FN4O
Molecular Weight314.36 g/mol
Exact Mass314.15
IUPAC Name1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one
SMILESCC(=CC(=O)N1CC(n2nc(C)nc2C)C1)c1cccc(F)c1
InChIInChI=1S/C17H19FN4O/c1-11(14-5-4-6-15(18)8-14)7-17(23)21-9-16(10-21)22-13(3)19-12(2)20-22/h4-8,16H,9-10H2,1-3H3
InChIKeyCMTNEKCYUAWHKE-UHFFFAOYSA-N
XLogP2.52
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-chlorophenyl)-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone
CID 138993897
(Z)-3-(3-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one
CID 111561537
1-(3-aminopyrrolidin-1-yl)-3-(3-fluorophenyl)but-2-en-1-one
CID 126772035
3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidine-1-carbonyl]-N-propylbenzamide
CID 138993894
N-[1-[(E)-3-(3-fluorophenyl)but-2-enoyl]pyrrolidin-3-yl]methanesulfonamide
CID 132969892
2,3-dihydro-1H-inden-4-yl-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone
CID 128524883
3-(3-fluorophenyl)-1-[3-(1-hydroxyethyl)piperidin-1-yl]but-2-en-1-one
CID 71912271
[3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone
CID 138994057
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 95737277
[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]methanone
CID 95736983
(Z)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one
CID 86933498
3-[2-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile
CID 95737139

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one?
The IUPAC name of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one (CID 126798112) is 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one.
What is the SMILES notation for 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one?
The canonical SMILES for 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one is CC(=CC(=O)N1CC(n2nc(C)nc2C)C1)c1cccc(F)c1.
What is the InChIKey of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one?
The InChIKey is CMTNEKCYUAWHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O/c1-11(14-5-4-6-15(18)8-14)7-17(23)21-9-16(10-21)22-13(3)19-12(2)20-22/h4-8,16H,9-10H2,1-3H3.
What are the key properties of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one?
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one has a molecular weight of 314.36 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one is sourced from PubChem (CID 126798112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).