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

C13H12F2N4O — CID 116590710

IUPAC1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2,4-difluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1F)c1cn(C2CNC2)nn1
InChIInChI=1S/C13H12F2N4O/c14-9-2-1-8(11(15)4-9)3-13(20)12-7-19(18-17-12)10-5-16-6-10/h1-2,4,7,10,16H,3,5-6H2
InChIKeyTYNDLIAJVLBDIL-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.13
Rot. Bonds4

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

1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2,4-difluorophenyl)ethanone (PubChem CID 116590710) has the molecular formula C13H12F2N4O and a molecular weight of 278.26 g/mol. Its IUPAC name is 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2,4-difluorophenyl)ethanone
PubChem CID116590710
Molecular FormulaC13H12F2N4O
Molecular Weight278.26 g/mol
Exact Mass278.10
IUPAC Name1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2,4-difluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1F)c1cn(C2CNC2)nn1
InChIInChI=1S/C13H12F2N4O/c14-9-2-1-8(11(15)4-9)3-13(20)12-7-19(18-17-12)10-5-16-6-10/h1-2,4,7,10,16H,3,5-6H2
InChIKeyTYNDLIAJVLBDIL-UHFFFAOYSA-N
XLogP1.13
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(4-fluorophenyl)ethanone
CID 116590597
1-[1-(azetidin-3-yl)triazol-4-yl]-2-(3,4-difluorophenyl)ethanone
CID 116590732
N-[(2,4-difluorophenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119708022
[1-(azetidin-3-yl)triazol-4-yl]-(3-fluorophenyl)methanone
CID 116590706
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-thiophen-3-ylethanone
CID 116590713
1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone
CID 116590634
1-[1-(azetidin-3-yl)triazol-4-yl]-2-(1,3-thiazol-5-yl)ethanone
CID 116590674
1-(azetidin-3-yl)-N-[2-(3-fluorophenyl)ethyl]triazole-4-carboxamide
CID 79320078
N-[(2,5-difluorophenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119709617
1-[1-(azetidin-3-yl)triazol-4-yl]-3-ethylpentan-1-one
CID 116590705

Frequently Asked Questions

What is the IUPAC name of 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2,4-difluorophenyl)ethanone?
The IUPAC name of 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2,4-difluorophenyl)ethanone (CID 116590710) is 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2,4-difluorophenyl)ethanone.
What is the SMILES notation for 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2,4-difluorophenyl)ethanone?
The canonical SMILES for 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2,4-difluorophenyl)ethanone is O=C(Cc1ccc(F)cc1F)c1cn(C2CNC2)nn1.
What is the InChIKey of 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2,4-difluorophenyl)ethanone?
The InChIKey is TYNDLIAJVLBDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4O/c14-9-2-1-8(11(15)4-9)3-13(20)12-7-19(18-17-12)10-5-16-6-10/h1-2,4,7,10,16H,3,5-6H2.
What are the key properties of 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2,4-difluorophenyl)ethanone?
1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2,4-difluorophenyl)ethanone has a molecular weight of 278.26 g/mol, XLogP of 1.13, 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-(2,4-difluorophenyl)ethanone is sourced from PubChem (CID 116590710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).