[1-(azetidin-3-yl)triazol-4-yl]-(2,5-dichlorophenyl)methanone

C12H10Cl2N4O — CID 116590655

IUPAC[1-(azetidin-3-yl)triazol-4-yl]-(2,5-dichlorophenyl)methanone
SMILESO=C(c1cn(C2CNC2)nn1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H10Cl2N4O/c13-7-1-2-10(14)9(3-7)12(19)11-6-18(17-16-11)8-4-15-5-8/h1-3,6,8,15H,4-5H2
InChIKeyVEHZTAGBTAWZTG-UHFFFAOYSA-N
MW297.14 g/mol
LogP1.96
Rot. Bonds3

About [1-(azetidin-3-yl)triazol-4-yl]-(2,5-dichlorophenyl)methanone

[1-(azetidin-3-yl)triazol-4-yl]-(2,5-dichlorophenyl)methanone (PubChem CID 116590655) has the molecular formula C12H10Cl2N4O and a molecular weight of 297.14 g/mol. Its IUPAC name is [1-(azetidin-3-yl)triazol-4-yl]-(2,5-dichlorophenyl)methanone.

Molecular Properties

Compound Name[1-(azetidin-3-yl)triazol-4-yl]-(2,5-dichlorophenyl)methanone
PubChem CID116590655
Molecular FormulaC12H10Cl2N4O
Molecular Weight297.14 g/mol
Exact Mass296.02
IUPAC Name[1-(azetidin-3-yl)triazol-4-yl]-(2,5-dichlorophenyl)methanone
SMILESO=C(c1cn(C2CNC2)nn1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H10Cl2N4O/c13-7-1-2-10(14)9(3-7)12(19)11-6-18(17-16-11)8-4-15-5-8/h1-3,6,8,15H,4-5H2
InChIKeyVEHZTAGBTAWZTG-UHFFFAOYSA-N
XLogP1.96
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.14
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(azetidin-3-yl)-N-(4-chloro-3-fluorophenyl)triazole-4-carboxamide
CID 79316764
1-(azetidin-3-yl)-N-(2,4,6-trichlorophenyl)triazole-4-carboxamide
CID 79319395
(2-chloro-5-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methanone
CID 105396445
[1-(azetidin-3-yl)triazol-4-yl]-naphthalen-1-ylmethanone
CID 116590778
[1-(azetidin-3-yl)triazol-4-yl]-(3-fluorophenyl)methanone
CID 116590706
1-(azetidin-3-yl)-N-[(1R)-1-(4-chlorophenyl)ethyl]triazole-4-carboxamide
CID 81356647
[1-(azetidin-3-yl)triazol-4-yl]-(5-methylthiophen-2-yl)methanone
CID 116590601
1-[1-(azetidin-3-yl)triazol-4-yl]-2-(3,4-difluorophenyl)ethanone
CID 116590732
[1-(azetidin-3-yl)triazol-4-yl]-(2-fluoro-4,6-dimethylphenyl)methanone
CID 106883087
1-[1-(azetidin-3-yl)triazol-4-yl]-2,2-dimethylpropan-1-one
CID 116590690
1-(azetidin-3-yl)-N-(6-oxo-1H-pyridazin-3-yl)triazole-4-carboxamide
CID 116786928
1-[1-(azetidin-3-yl)triazole-4-carbonyl]azetidine-3-carboxylic acid
CID 79327249

Frequently Asked Questions

What is the IUPAC name of [1-(azetidin-3-yl)triazol-4-yl]-(2,5-dichlorophenyl)methanone?
The IUPAC name of [1-(azetidin-3-yl)triazol-4-yl]-(2,5-dichlorophenyl)methanone (CID 116590655) is [1-(azetidin-3-yl)triazol-4-yl]-(2,5-dichlorophenyl)methanone.
What is the SMILES notation for [1-(azetidin-3-yl)triazol-4-yl]-(2,5-dichlorophenyl)methanone?
The canonical SMILES for [1-(azetidin-3-yl)triazol-4-yl]-(2,5-dichlorophenyl)methanone is O=C(c1cn(C2CNC2)nn1)c1cc(Cl)ccc1Cl.
What is the InChIKey of [1-(azetidin-3-yl)triazol-4-yl]-(2,5-dichlorophenyl)methanone?
The InChIKey is VEHZTAGBTAWZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N4O/c13-7-1-2-10(14)9(3-7)12(19)11-6-18(17-16-11)8-4-15-5-8/h1-3,6,8,15H,4-5H2.
What are the key properties of [1-(azetidin-3-yl)triazol-4-yl]-(2,5-dichlorophenyl)methanone?
[1-(azetidin-3-yl)triazol-4-yl]-(2,5-dichlorophenyl)methanone has a molecular weight of 297.14 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azetidin-3-yl)triazol-4-yl]-(2,5-dichlorophenyl)methanone is sourced from PubChem (CID 116590655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).