1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4-fluorophenyl)ethanone

C13H13FN4O — CID 116590597

IUPAC1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)c1cn(C2CNC2)nn1
InChIInChI=1S/C13H13FN4O/c14-10-3-1-9(2-4-10)5-13(19)12-8-18(17-16-12)11-6-15-7-11/h1-4,8,11,15H,5-7H2
InChIKeyRTLITYFDHBFFEW-UHFFFAOYSA-N
MW260.27 g/mol
LogP0.99
Rot. Bonds4

About 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4-fluorophenyl)ethanone

1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 116590597) has the molecular formula C13H13FN4O and a molecular weight of 260.27 g/mol. Its IUPAC name is 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4-fluorophenyl)ethanone
PubChem CID116590597
Molecular FormulaC13H13FN4O
Molecular Weight260.27 g/mol
Exact Mass260.11
IUPAC Name1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)c1cn(C2CNC2)nn1
InChIInChI=1S/C13H13FN4O/c14-10-3-1-9(2-4-10)5-13(19)12-8-18(17-16-12)11-6-15-7-11/h1-4,8,11,15H,5-7H2
InChIKeyRTLITYFDHBFFEW-UHFFFAOYSA-N
XLogP0.99
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(azetidin-3-yl)triazol-4-yl]-2-(3,4-difluorophenyl)ethanone
CID 116590732
1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2,4-difluorophenyl)ethanone
CID 116590710
1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone
CID 116590617
1-[1-(azetidin-3-yl)triazol-4-yl]-2-thiophen-3-ylethanone
CID 116590713
2-(4-bromophenyl)-1-(1-piperidin-4-yltriazol-4-yl)ethanone
CID 116567853
2-(4-methylphenyl)-1-(1-piperidin-4-yltriazol-4-yl)ethanone
CID 116567852
1-[1-(azetidin-3-yl)triazol-4-yl]-3-(4-methoxyphenyl)propan-1-one
CID 116590562
2-(2-amino-3-pyridinyl)-1-[1-(azetidin-3-yl)triazol-4-yl]ethanone
CID 116590781
1-[1-(azetidin-3-yl)triazol-4-yl]-2-(1,3-thiazol-5-yl)ethanone
CID 116590674
1-[1-(azetidin-3-yl)triazol-4-yl]-3-ethylpentan-1-one
CID 116590705
[1-(azetidin-3-yl)triazol-4-yl]-(3-fluorophenyl)methanone
CID 116590706
1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone
CID 116590634

Frequently Asked Questions

What is the IUPAC name of 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4-fluorophenyl)ethanone (CID 116590597) is 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4-fluorophenyl)ethanone is O=C(Cc1ccc(F)cc1)c1cn(C2CNC2)nn1.
What is the InChIKey of 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is RTLITYFDHBFFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O/c14-10-3-1-9(2-4-10)5-13(19)12-8-18(17-16-12)11-6-15-7-11/h1-4,8,11,15H,5-7H2.
What are the key properties of 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4-fluorophenyl)ethanone?
1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 260.27 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 116590597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).